We have studied the effect of Fe addition on the structural and magnetic transitions in the magnetic shape memory alloy Ni-Mn-Ga by substituting systematically each atomic species by Fe. Calorimetric and AC susceptibility measurements have been carried out in order to study the magnetic and structural transformation properties. We find that the addition of Fe modifies the structural and magnetic transformation temperatures. Magnetic transition temperatures are displaced to higher values when Fe is substituted into Ni-Mn-Ga, while martensitic and premartensitic transformation temperatures shift to lower values. Moreover, it has been found that the electron per atom concentration essentially governs the phase stability in the quaternary system. However, the observed scaling of transition temperatures with $e/a$ differs from that reported in the related ternary system Ni-Mn-Ga.
The crystal structure and magnetoresponsive properties of Fe-doped MnCoGe alloys have been investigated using x-ray diffraction (XRD) and magnetic measurements. By alloying the Fe-containing isostructure compounds into MnCoGe, a magnetostructural transition from paramagnetic austenite to ferromagnetic martensite with large magnetization difference can be realized in a temperature window between the Curie temperatures of the austenite and martensite, resulting in magnetic-field-induced martensitic transformations and large magnetic-entropy changes. A structural and magnetic phase diagram of Fe-…
High $ZT$ value and large Seebeck coefficient have been reported in the nanostructured Fe-doped Si-Ge alloys. In this work, the large Seebeck coefficient in Fe-doped Si-Ge systems is qualitatively reproduced from the computed electronic density of states, where a hybrid functional, HSE06, is used for an exchange-correlation functional, as well as a special quasi-random structure (SQS) for a disordered atomic configuration. Furthermore, by replacing Fe with other transition metals, such as Mn, Co, Ni, Cu, Zn, and Au, a better dopant that produces a larger Seebeck coefficient in Si-Ge alloy syst…
The structure, magnetic and martensitic properties of Fe doped Ni-Mn-In magnetic shape memory alloys have been studied by differential scanning calorimetry, magnetization, resistivity, X-ray diffraction (XRD) and EXAFS. While Ni$_{2}$MnIn$_{1-x}$Fe$_{x}$ ($0 \le x \le 0.6$) alloys are ferromagnetic and non martensitic, the martensitic transformation temperature in Ni$_{2}$Mn$_{1.5} $In$_{1-y}$Fe$_{y}$ and Ni$_{2}$Mn$ _{1.6} $In$_{1-y}$Fe$_{y}$ increases for lower Fe concentrations ($y \le 0.05$) before decreasing sharply for higher Fe concentrations. XRD analysis reveals presence of cubic and …
Present work reports a detailed investigation on the magnetoresistance and magnetocaloric behavior of Ni and Cr-doped Mn$_5$Si$_3$ alloys with general formula Mn$_{5-x}$A$_x$Si$_3$ (where A = Ni/Cr; $x$ = 0, 0.05, 0.1 and 0.2). Both pure (undoped) and doped alloys show a reasonably large amount of magnetoresistance (MR). Doping at Mn-site, both by Ni and Cr, results in a monotonic decrease in MR values. Magnetocaloric effect (MCE), on the other hand, is found to be interesting, and all the alloys show both conventional and inverse MCE around the magneto-structural transition temperature. Among…
Ferromagnetic bulk amorphous Fe40Ni40P14B6 alloy rods with a diameter of 1.2 mm can be prepared by means of a rapid quenching technique. If a fluxing technique is also used, amorphous rods with a diameter as large as 2.5 mm can be synthesized. The critical cooling rate Rc for the glass formation Fe40Ni40P14B6 is estimated to be on the order of 100 K.s-1
We perform a systematical analysis of the spin Hall effect (SHE) in the Cu alloys doped with a series of 5d elements, by the combined approach of density functional theory and Hartree-Fock approximation. We find that not only the spin orbit interactions (SOI) in both the 5d and 6p orbitals, but also the local correlations in the 5d orbitals of the impurities, are decisive on the sign of the spin Hall angle (SHA). Including all of these three factors properly, we predict the SHA for each alloy in the series. The signs of CuIr and CuPt are sensitive to perturbation of the local correlations. Thi…
Mn doping in dilute III-V alloys has been examined as a route to enhance ferromagnetic stability. Strong valence band bowing is expected at the dilute limit, implying a strong modification of the ferromagnetic stability upon alloying, with even an increase in some cases. Using first principle electronic structure calculations we show that while codoping with a group V anion enhances the ferromagnetic stability in some cases when the effects of relaxation of the lattice are not considered, strong impurity scattering in the relaxed structure result in a reduction of the ferromagnetic stability.
Bulk ferromagnetic amorphous Fe-Ni-P-B alloys in rod shape were formed by a rapid solidification technique. The largest amorphous specimen prepared had a diameter of ~2.5 mm and the corresponding cooling rate for the glass formation of this alloy system in our experiment can be estimate to be around 492.4 K/s by the method of finite-difference numerical calculation. This value is on the same order of magnitude as the critical cooling rate Rc of Fe40Ni40P14B6 alloy estimated by the method of constructing the continuous-cooling-transformation (CCT) curve. It is indicated that the heterophase imp…
We predict the existence of a new ferromagnetic shape memory alloy Ga_2MnNi using density functional theory. The martensitic start temperature (T_M) is found to be approximately proportional to the stabilization energy of the martensitic phase (deltaE_tot) for different shape memory alloys. Experimental studies performed to verify the theoretical results show that Ga_2MnNi is ferromagnetic at room temperature and the T_M and T_C are 780K and 330K, respectively. Both from theory and experiment, the martensitic transition is found to be volume conserving that is indicative of shape memory behavi…
We have applied extended X-ray absorption fine structure (EXAFS) analyses and ab-initio molecular dynamics (AIMD) simulations to study the atomic structure of Ag-doped (up to 42%) Ge1Sb2Te4 alloys. Analysis of the models that are consistent with the EXAFS experiment reveals that the Ge environment is significantly modified by Ag doping whereas those of Sb and Te are barely affected (except for high Ag concentrations), and suggests that Ag prefers bonding with Te to Ge or Sb. Doping with Ag promotes the conversion of tetrahedral Ge sites to octahedral Ge sites and enhances the speed of crystall…
The magnetic state of low temperature martensite phase in Co-substituted Ni-Mn-Sn-based ferromagnetic shape memory alloys (FSMAs) has been investigated, in view of numerous conflicting reports of occurrences of spin glass (SG), superparamagnetism (SPM) or long range anti-ferromagnetic (AF) ordering. Combination of dc magnetization, ac susceptibility and small angle neutron scattering (SANS) studies provide a clear evidence for AF order in martensitic phase of Ni45Co5Mn38Sn12 alloy and rule out SPM and SG orders. Identical studies on another alloy of close composition of Ni44Co6Mn40Sn10 point t…
A hierarchical multiscale approach to model the magnetization dynamics of ferromagnetic ran- dom alloys is presented. First-principles calculations of the Heisenberg exchange integrals are linked to atomistic spin models based upon the stochastic Landau-Lifshitz-Gilbert (LLG) equation to calculate temperature-dependent parameters (e.g., effective exchange interactions, damping param- eters). These parameters are subsequently used in the Landau-Lifshitz-Bloch (LLB) model for multi-sublattice magnets to calculate numerically and analytically the ultrafast demagnetization times. The developed mul…
We have found high ferromagnetic transition temperature in Mn delta-doped GaAs-based heterostructures grown on GaAs(001) substrates by molecular beam epitaxy. A 0.3 ML Mn d-doped GaAs samples showed high resistivity at low temperature and did not show a ferromagnetic behavior. However, in a selectively doped heterostructure (Mn delta-doped GaAs / Be-doped AlGaAs), where holes were supplied from the Be-doped AlGaAs layer, clear ferromagnetic order was observed. The ferromagnetic transition temperature of the selectively doped heterostructure was as high as 172K with suitable low-temperature (LT…
We have investigated the detailed magnetic structure of a Fe-doped MnNiGe alloy of nominal composition MnNi$_{0.75}$Fe$_{0.25}$Ge by ambient and high pressure (6 kbar) neutron powder diffraction study. The alloy undergoes a martensitic phase transition between 230 K and 275 K. The low-temperature martensite phase orders antiferromagnetically with helical modulation of Mn-spins. At 1.5 K, the incommensurate propagation vector $\bf k$ is found to be (0.1790(1),0,0), and it remains almost unchanged with temperature under ambient condition. The Application of external pressure ($P$) reduces the ma…
Introductory chapter for the book "Halfmetallic Alloys - Fundamentals and Applications" to be published in the series Springer Lecture Notes on Physics, P. H. Dederichs and I. Galanakis (eds). It contains a review of the theoretical work on the half-metallic Heusler alloys.
Structural and electronic properties of hypothetical zinc blende Tl(x)Ga(1-x)N alloys have been investigated from first principles. The structural relaxation, preformed within the LDA approach, leads to a linear dependence of the lattice parameter a on the Tl content x. In turn, band structures obtained by MBJLDA calculations are significantly different from the corresponding LDA results. The decrease of the band-gap in Tl-doped GaN materials (for x<0.25) is predicted to be a linear function of x, i.e. 0.08 eV per atomic % of thallium. The semimetallic character is expected for materials with …
In this work we studied the ferromagnetic resonance response of Co(x)Pd(1-x) alloy samples with different cobalt contents (x = 0.65, 0.39, 0.24 & 0.14). We found significant differences in the response of the samples to the presence of hydrogen gas in the samples' environment. Two particular films (with x=0.39 and 0.24) demonstrated behaviour which is promising for application in hydrogen gas sensing. Using the Co(39)Pd(61) alloy thin film, we were able to measure hydrogen gas concentration in a very broad range (from <0.1% to 100%) at a fixed value of the external magnetic field. Finally, we …
A fundamental question in the study of ferromagnetic shap ememory alloys is the nature of magnetoelastic coupling and the extent it drives the structural transformation. This question also holds the key to developing new and optimized alloys that combine high strains at low switching field. In the present study it is shown that the reconfiguration of the micromagnetic structure is enslaved to and follows the martensitic transformation in these alloys using the NiMnGa and FePd alloy systems. This is determined by developing a new, high speed electronic method to study the temperature dependence…
We present an ab initio theory of transport quantities of metallic ferromagnets developed in the framework of the fully relativistic tight-binding linear muffin-tin orbital method. The approach is based on the Kubo-Streda formula for the conductivity tensor, on the coherent potential approximation for random alloys, and on the concept of interatomic electron transport. The developed formalism is applied to pure 3d transition metals (Fe, Co, Ni) and to random Ni-based ferromagnetic alloys (Ni-Fe, Ni-Co, Ni-Mn). High values of the anisotropic magnetoresistance (AMR), found for Ni-rich alloys, ar…
Density-functional studies of the electronic structures and exchange interaction parameters have been performed for a series of ferromagnetic full Heusler alloys of general formula Co$_2$MnZ (Z = Ga, Si, Ge, Sn), Rh$_2$MnZ (Z = Ge, Sn, Pb), Ni$_2$MnSn, Cu$_2$MnSn and Pd$_2$MnSn, and the connection between the electronic spectra and the magnetic interactions have been studied. Different mechanisms contributing to the exchange coupling are revealed. The band dependence of the exchange parameters, their dependence on volume and valence electron concentration have been thoroughly analyzed within t…
The electric and thermo-magneto-electric transport of the prototypical ferromagnetic transition-metal alloy system fcc-Co$_x$Pd$_{1-x}$ has been investigated on the basis of Kubo's linear response formalism. The results for the full electric conductivity tensor allow to discuss the spin-orbit induced anisotropic magneto-resistance (AMR) and the anomalous Hall effect (AHE). These are complemented by results for the corresponding thermo-magneto-electric transport properties anisotropy of the Seebeck effect (ASE) and anomalous Nernst effect (ANE). The relation between the respective response coef…
We demonstrate an element-specific measurement of magnetization precession in a metallic ferromagnetic alloy, separating Ni and Fe moment motion in Ni81Fe19. Pump-probe X-ray magnetic circular dichroism (XMCD), synchronized with short magnetic field pulses, is used to measure free magnetization oscillations up to 2.6 GHz with elemental specificity and a rotational resolution of < 2 deg. Magnetic moments residing on Ni sites and Fe sites in a Ni81Fe19(50nm) thin film are found to precess together at all frequencies, coupled in phase within instrumental resolution of 90 ps.
Magnetic frustration in ferromagnetic metallic systems is unusual due to the long-range and symmetric nature of the exchange interactions. In this work we prove that it is possible to obtain a highly frustrated ferromagnetic phase in a multi-sublattices cubic structure through a fine tuning of the magnetic interactions. This peculiar state is achieved in Ni-Mn-(In, Sn) Heusler alloys and results in the effective decoupling of their two intertwined ferromagnetic sublattices. One sublattice is ferromagnetic long range ordered below the macroscopic Curie temperature (TC ) whereas the second one r…
Ni$_{50}$Mn$_{34}$In$_{16}$ undergoes a martensitic transformation around 250 K and exhibits a field induced reverse martensitic transformation and substantial magnetocaloric effects. We substitute small amounts Ga for In, which are isoelectronic, to carry these technically important properties to close to room temperature by shifting the martensitic transformation temperature.
A quantitative model describing large magnetostrain effect observed in several ferromagnetic shape memory alloys such as Ni2MnGa is briefly reported.The paper contains an exact thermodynamic consideration of the mechanical and magnetic properties for a similar type materials. As a result, the basic mechanical state equation including magnetic field effect is directly derived from a general Poisson's rule. It is shown that the magnetic field induced deformation effect is directly connected with the strain dependence of magnetization. A simple model of magnetization and its dependence on the str…
We report the effect of hydrostatic pressure on the magnetic and structural properties of the shape-memory Heusler alloy Ni50Mn35In15. Magnetization and x-ray diffraction experiments were performed at hydrostatic pressures up to 5 GPa using diamond anvil cells. Pressure stabilizes the martensitic phase, shifting the martensitic transition to higher temperatures and suppresses the ferromagnetic austenitic phase. Above ~3 GPa, where the martensitic-transition temperature approaches the Curie temperature in the austenite, the magnetization shows no indication of ferromagnetic ordering anymore. We…
We have studied magnetic properties of heavily Mn-doped [(In0.44Ga0.56)0.79Mn0.21]As thin films grown by low-temperature molecular-beam epitaxy (LT-MBE) on InP substrates. The (InGaMn)As with high Mn content (21%) was obtained by decreasing the growth temperature to 190 degC. When the thickness of the [(In0.44Ga0.56)0.79Mn0.21]As layer is equal or thinner than 10 nm, the reflection high-energy electron diffraction (RHEED) pattern and transmission electron microscopy (TEM) show no MnAs clustering, indicating that a homogeneous single crystal with good quality was grown. In the magnetic circular…
We determine from first-principles the Curie temperature Tc for bulk Co in the hcp, fcc, bcc, and tetragonalized bct phases, for FeCo alloys, and for bcc and bct Fe. For bcc-Co, Tc=1420 K is predicted. This would be the highest Curie temperature among the Co phases, suggesting that bcc-Co/MgO/bcc-Co tunnel junctions offer high magnetoresistance ratios even at room temperature. The Curie temperatures are calculated by mapping ab initio results to a Heisenberg model, which is solved by a Monte Carlo method.
Heusler alloy Co2FeAl was employed as ferromagnetic layers in Co2FeAl/Ru/Co2FeAl synthetic antiferromagnet structures. The experimental results show that the structure with a Ru thickness of 0.45 nm takes on strongly antiferromagnetic coupling, which maintains up to 150 oC annealing for 1 hour. The structure has a very low saturation magnetization Ms of 425 emu/cc, a low switching field Hsw of 4.3 Oe and a high saturation field Hs of 5257 Oe at room temperature, which are favorable for application in ultrahigh density magnetic read heads or other magnetic memory devices. XRD study testifies th…
The challenging problem of skew scattering for Hall effects in dilute ferromagnetic alloys, with intertwined effects of spin-orbit coupling, magnetism and impurity scattering, is studied here from first principles. Our main aim is to identify chemical trends and work out simple rules for large skew scattering in terms of the impurity and host states at the Fermi surface, with particular emphasis on the interplay of the spin and anomalous Hall effects in one and the same system. The predicted trends are benchmarked by referring to three different \emph{ab initio} methods based on different appr…
Nanostructured Fe40Ni40P14B6 alloys ingots of diameter 3~5 mm could be synthesised by a metastable liquid state spinodal decomposition method. The molten Fe40Ni40P14B6 alloy was purified by means of the fluxing technique and thus a large undercooling could be achieved. For undercooling Delta T > 260 K, the microstructure of the undercooled specimen had exhibited liquid state spinodal decomposition in the undercooled liquid state. The microstructure could be described as two intertwining networks with small grains dispersed in them. For undercooling Delta T > 290 K, the overall microstructure o…
Magnetoelectric (ME) interactions in layered structures of magnetostrictive and piezoelectric phases are mediated by mechanical deformation. Here we discuss the frequency dependence of ME coupling in bilayers and trilayers of Permendur, a ferromagnetic alloy, and lead zirconate titanate. Data on ME voltage coefficient versus frequency profiles reveal a giant ME coupling at electromechanical resonance. The maximum voltage coefficient of 90 V/cm Oe is three orders of magnitude higher than low-frequency values. The ME interactions for transverse fields is an order of magnitude stronger than for l…
Alloying effects by T=Mn,Co,Ni-substitution on FeS$_2$ have been investigated using density-functional calculations. The ferromagnetic alloys Fe$_{1-x}$T$_x$S$_2$ have been investigated for concentrations $x=\frac{1}{4},\frac{1}{2},\frac{3}{4}$ together with the ground states of the pure compounds. The electronic structure is discussed with the goal to identify candidates for half metals, which are of interest for spintronics applications. We find interesting candidates at high concentration of the Mn-doped FeS$_2$ and at low concentrations for Ni-doped materials. For the Mn alloys we also not…
Ge with a quasi-direct band gap can be realized by strain engineering, alloying with Sn, or ultrahigh n-type doping. In this work, we use all three approaches together to fabricate direct-band-gap Ge-Sn alloys. The heavily doped n-type Ge-Sn is realized with CMOS-compatible nonequilibrium material processing. P is used to form highly doped n-type Ge-Sn layers and to modify the lattice parameter of P-doped Ge-Sn alloys. The strain engineering in heavily-P-doped Ge-Sn films is confirmed by x-ray diffraction and micro Raman spectroscopy. The change of the band gap in P-doped Ge-Sn alloy as a func…
The entropy change $ΔS$ between the high-temperature cubic phase and the low-temperature tetragonally-based martensitic phase of Ni$_{2+x}$Mn$_{1-x}$Ga ($x = 0 - 0.20$) alloys was studied. The experimental results obtained indicate that $ΔS$ in the Ni$_{2+x}$Mn$_{1-x}$Ga alloys increases with the Ni excess $x$. The increase of $ΔS$ is presumably accounted for by an increase of magnetic contribution to the entropy change. It is suggested that the change in modulation of the martensitic phase of Ni$_{2+x}$Mn$_{1-x}$Ga results in discontinuity of the composition dependence of $ΔS$.
Spintronic applications, which rely on spin torques for operation, would greatly benefit from a non-collinear alignment between magnetizations of adjacent ferromagnetic layers for maximum performance and reliability. We demonstrate that such an alignment can be created and controlled by coupling two ferromagnetic layers across magnetic coupling layers. These coupling layers consist of a non-magnetic material, Ru, alloyed with ferromagnetic elements of Co or Fe. Changing the composition and thickness of the coupling layer enables control of the relative angle between the magnetizations of ferro…
We investigated the origin of ferromagnetism in epitaxially grown Mn-doped Ge thin films. Using low-temperature molecular beam epitaxy, Mn-doped Ge films were successfully grown without precipitation of ferromagnetic Ge-Mn intermetallic compounds, such as Mn5Ge3. Magnetic circular dichroism measurements revealed that the epitaxially grown Mn-doped Ge films exhibited clear ferromagnetic behavior, but the Zeeman splitting observed at the critical points was not induced by the s,p-d exchange interactions. High-resolution transmission electron microscopy and energy dispersive X-ray spectroscopy an…
Cobalt-doped ZnO (Co2+:ZnO) films were studied by magnetic circular dichroism (MCD) spectroscopy. A broad 300 K ferromagnetic MCD signal was observed between 1.4 and 4.0 eV after introducing shallow donor states by exposure of paramagnetic Co2+:ZnO films to zinc vapor. The new sub-bandgap ferromagnetic MCD intensity is attributed to low-energy photoionization transitions originating from a spin-split donor impurity band in ferromagnetic Co2+:ZnO.
We present an ab initio theory of the Gilbert damping in substitutionally disordered ferromagnetic alloys. The theory rests on introduced nonlocal torques which replace traditional local torque operators in the well-known torque-correlation formula and which can be formulated within the atomic-sphere approximation. The formalism is sketched in a simple tight-binding model and worked out in detail in the relativistic tight-binding linear muffin-tin orbital (TB-LMTO) method and the coherent potential approximation (CPA). The resulting nonlocal torques are represented by nonrandom, non-site-diago…
Magnetocrystalline anisotropy (MCA) in doped Ce$_{2}$Co$_{17}$ and other competing structures was investigated using density functional theory. We confirmed that the MCA contribution from dumbbell Co sites is very negative. Replacing Co dumbbell atoms with a pair of Fe or Mn atoms greatly enhance the uniaxial anisotropy, which agrees quantitatively with experiment, and this enhancement arises from electronic-structure features near the Fermi level, mostly associated with dumbbell sites. With Co dumbbell atoms replaced by other elements, the variation of anisotropy is generally a collective eff…
The structural and magnetic behavior of Mn-site doped intermetallic manganese silicide alloys of nominal compositions Mn$_{5-x}$A$_x$Si$_3$ ($x$ = 0.05, 0.1, 0.2 and A = Ni, Cr) have been investigated with a focus to the inverted hysteresis behavior and thermomagnetic irreversibility. Room temperature x-ray powder diffraction data confirm that all the doped alloys crystallize in hexagonal $D8_8$ type structure with space group $P6_3/mcm$. The doped alloys are found to show paramagnetic (PM) - collinear antiferromagnetic (AFM2) - noncollinear antiferromagnetic (AFM1) transitions during cooling …
The magnetocaloric effect (MCE) in paramagnetic materials has been widely used for attaining very low temperatures by applying a magnetic field isothermally and removing it adiabatically. The effect can be exploited also for room temperature refrigeration by using recently discovered giant MCE materials. In this letter, we report on an inverse situation in Ni-Mn-Sn alloys, whereby applying a magnetic field adiabatically, rather than removing it, causes the sample to cool. This has been known to occur in some intermetallic compounds, for which a moderate entropy increase can be induced when a f…
Among the ferromagnetic binary alloys, body centered cubic (bcc) Fe-Co is the one showing the highest magnetization. It is known experimentally that ordered Fe-Co structures show a larger magnetization than the random solid solutions with the same Co content. In this work, based on density functional theory (DFT) studies, we aim at a quantitative prediction of this feature, and point out the role of the orbital magnetic moments. Then, we introduce a DFT-based analytical model correlating local magnetic moments and chemical compositions for Co concentrations ranging from 0 to 70 at.%. It is als…
Spin-mediated charge-to-heat current conversion phenomena, i.e., the anomalous Ettingshausen effect (AEE) and the anisotropic magneto-Peltier effect (AMPE), have been investigated in various ferromagnetic Ni-Fe, Ni-Pt, Ni-Pd, and Fe-Pt binary alloys at room temperature. When a charge current is applied to a ferromagnetic conductor, the AMPE modulates the Peltier coefficient depending on the angle between the directions of the charge current and magnetization, while the AEE generates a heat current in the direction perpendicular to both the charge current and magnetization. We observed the stro…
By means of density functional calculations the magnetic and electronic properties and phase stabilities of the Heusler compounds Co$_2$MSi (with M=Ti, V, Cr, Mn, Fe, Co, Ni) were investigated. Based on the calculated results we predict the ferromagnetic phases of the compounds Co$_2$TiSi, Co$_2$VSi and Co$_2$CrSi to be half-metals. Of particular interest is Co$_2$CrSi because of its high density of majority spin states at Fermi energy in combination with a reasonably high estimated Curie temperature of 747K. The compounds Co$_2$TiSi and Co$_2$VSi are thermodynamically stable, whereas Co$_2$Cr…
Differential scanning calorimetry (DSC) and magnetic measurements were performed to study the influence of ferromagnetic 3-d transition elements Fe and Co on structural and magnetic properties of ferromagnetic shape memory alloys Ni2MnGa. Addition of Fe or Co on the Ni sites decreases the temperature of martensitic phase transition Tm, whereas addition of Co on the Mn sites results in a considerable increase of Tm. Magnetic measurement revealed that Curie temperature TC increases upon substitution of Fe or Co for Ni. This observation is of importance for design of high temperature ferromagneti…
In this letter, the authors present a study of the energetics and magnetic interactions in Fe doped ZnO clusters by ab-initio density functional calculations. The results indicate that defects under suitable conditions can induce ferromagnetic interactions between the dopant Fe atoms whereas antiferromagnetic coupling dominates in a neutral defect-free cluster. The calculations also reveal an unusual ionic state of the dopant Fe atom residing at the surface of the cluster, a feature that is important to render the cluster ferromagnetic.
We study the tunnel magnetoresistance (TMR) effect and magnetocrystalline anisotropy in a series of magnetic tunnel junctions (MTJs) with $L1_1$-ordered fcc ferromagnetic alloys and MgO barrier along the [111] direction. Considering the (111)-oriented MTJs with different $L1_1$ alloys, we calculate their TMR ratios and magnetocrystalline anisotropies on the basis of the first-principles calculations. The analysis shows that the MTJs with Co-based alloys (CoNi, CoPt, and CoPd) have high TMR ratios over 2000$\%$. These MTJs have energetically favored Co-O interfaces where interfacial antibonding…
In our present publication we will continue studying the effects of the magnetostatic energy on the magnetization behavior of FMSMAs recently started in some our publications. Our method is based on the direct minimization of our new micromagnetic free energy model of FMSMAs taking into account both the magnetic anisotropy energy and the magnetostatic energy contributions associated with the laminated two-variant twin microstructure. Here, our special interest is to investigate a distribution of local magnetizations within both twin variants, their orientation and their dependence on the exter…
By using a multiscale approach based on first-principles density functional theory combined with atomistic spin dynamics, we investigate the electronic structure and magnetization dynamics of an inverse Heusler and a Heusler compound and their alloys, i. e. Mn$_{2-x}Z_x$CoAl and Mn$_{2-x}Z_x$VAl, where $Z$ = Mo, W, Os and Ru, respectively. A signature of the ferrimagnetic ordering of Mn$_{2}$CoAl and Mn$_{2}$VAl Heusler alloys is reflected in the calculated Heisenberg exchange constants. They decay very rapidly with the interatomic distance and have short range, which is a consequence of the e…
Very sharp magnetization step is observed across the field induced antiferromagnetic to ferromagnetic transition in various doped-CeFe$_2$ alloys, when the measurement is performed below 5K. In the higher temperature regime (T$>$5K) this transition is quite smooth in nature. Comparing with the recently observed similar behaviour in manganites showing colossal magnetoresistance and magnetocaloric material Gd$_5$Ge$_4$ we argue that such magnetization step is a generalized feature of a disorder influenced first order phase transition.
We present a theory of interstitial Mn in Mn-doped ferromagnetic semiconductors. Using density-functional theory, we show that under the non-equilibrium conditions of growth, interstitial Mn is easily formed near the surface by a simple low-energy adsorption pathway. In GaAs, isolated interstitial Mn is an electron donor, each compensating two substitutional Mn acceptors. Within an impurity-band model, partial compensation promotes ferromagnetic order below the metal-insulator transition, with the highest Curie temperature occurring for 0.5 holes per substitutional Mn.
The magnetic properties and transition from an antiferromagnetic (AFM) to a ferromagnetic (FM) state in semi Heusler alloys Cu1-xNixMnSb, with x < 0.3 have been investigated in details by dc magnetization, neutron diffraction, and neutron depolarization. We observe that for x < 0.05, the system Cu1-xNixMnSb is mainly in the AFM state. In the region 0.05 \leq x \leq 0.2, with decrease in temperature, there is a transition from a paramagnetic to a FM state and below ~50 K both AFM and FM phases coexist. With an increase in Ni substitution, the FM phase grows at the expense of the AFM phase and f…
5% negative magnetoresistance (MR) at room temperature has been observed in bulk Ni_{2+x}Mn_{1-x}Ga. This indicates the possibility of using Ni_{2+x}Mn_{1-x}Ga as magnetic sensors. We have measured MR in the ferromagnetic state for different compositions (x=0-0.2) in the austenitic, pre-martensitic and martensitic phases. MR is found to increase with x. While MR for x=0 varies almost linearly in the austenitic and pre-martensitic phases, in the martensitic phase it shows a cusp-like shape. This has been explained by the changes in twin and domain structures in the martensitic phase. In the aus…
We find new ferromagnetic semiconductors, Cr-doped BaZn2As2, by employing a combined method of the density functional theory and the quantum Monte Carlo simulation. Due to a narrow band gap of 0.2 eV in host BaZn2As2 and the different hybridization of 3d orbitals of Cr impurity, the impurity bound states have been induced both below the top of valence band and above the bottom of conduction band. The long-range ferromagnetic coupling between Cr impurities is obtained with both p- and n-type carriers.
Phosphorous alloying of GaMnAs thin films has been used for the manipulation of the magnetic anisotropies in ferromagnetic Ga0.93Mn0.07As1-yPy layers. We have determined the anisotropy constants as a function of temperature for phosphorous alloying levels between 0 and 8.8 at % for a Mn doping level of ~ 7at%. We show that it is possible to obtain layers with robust ferromagnetism and either in-plane or out-of plane easy axes with small barriers for magnetization reorientation by phosphorous alloying with y< 6at% or y> 6at%. The critical temperatures are not significantly increased by the P al…
For simultaneously achieving the high-power factor and low lattice thermal conductivity of Si-Ge based thermoelectric materials, we employed, in this study, constructively modifying the electronic structure near the chemical potential and nano-structuring by low temperature and high-pressure sintering on nano-crystalline powders. Nickel was doped to create the impurity states near the edge of the valence band for enhancing the power factor with boron for tuning the carrier concentration. The nanostructured samples with the nominal composition of Si0.65-xGe0.32Ni0.03Bx (x = 0.01, 0.02, 0.03, an…
Ni2FeGa single crystals have been grown in undercooling conditions provided by a glass-purification method. It has been found that trace amounts of gamma phase embededin the single crystalline matrix preferentially orients in the <100> orientation along the growth direction. This gamma phase generates directional residual stress and results in an anisotropic two-way shape memory effect. Large strains of -2.5% in the [001] and 1.5% in the [010] directions have been observed. This trace gamma phase also improves the ductility of the material and thus the crystals could be plastically deformed at…
In an effort to produce Giant Magnetocaloric effect (GMCE) near room temperature, in a first ever such study, the austenite transformation temperature (As) was fine tuned to ferromagnetic Curie temperature (TC) in Ferromagnetic Shape Memory Alloys (FSMA) and a large GMCE of delta-SM = - 81.75 J/Kg-K was achieved in Ni50Mn18.5Cu6.5Ga25 alloy during reverse martensitic transformation (heating cycle) for a magnetic field change of 9 T at 302.5 K. Fine tuning of As with TC was achieved by Cu substitution in Ni50Mn25-xCuxGa25 (0< x < 7.0)-based FSMAs. Characterizations of these alloys were carried …
