Using the first-principles density-functional approach, magnetic properties of Mn-, Fe-, Co-, and Ni-doped rutile TiO2 were investigated for two different impurity concentrations (25% and 6.25%). Calculations were performed with the Full-Potential Linearized-Augmented Plane Waves (FLAPW) method, assuming that the magnetic impurities substitutionally replace the Ti ions. Our results show that the systems (with the exception of Ni-doped TiO2) are ferromagnetic. We also found that polarization mainly occurs at the impurity sites, and the magnetic moments of the impurities are independent of the impurity concentration.
Electric and magnetic properties of a high temperature ferromagnetic oxide semiconductor, cobalt-doped rutile TiO2, are summarized. The cobalt-doped rutile TiO2 epitaxial thin films with different electron densities and cobalt contents were grown on r-sapphire substrates with laser molecular beam epitaxy. Results of magnetization, magnetic circular dichroism, and anomalous Hall effect measurements were examined for samples with systematically varied electron densities and cobalt contents. The samples with high electron densities and cobalt contents show the high temperature ferromagnetism, sug…
Thin films of Ti1-xCoxO2 (x=0 and 0.03) have been prepared on sapphire substrates by spin-on technique starting from metalorganic precursors. When heat treated in air at 550 and 700 C respectively, these films present pure anatase and rutile structures as shown both by X-ray diffraction and Raman spectroscopy. Optical absorption indicate a high degree of transparency in the visible region. Such films show a very small magnetic moment at 300 K. However, when the anatase and the rutile films are annealed in a vacuum of 1x10-5 Torr at 500 oC and 600 oC respectively, the magnetic moment, at 300 K,…
Thin films of Ti1-xFexO2 (x=0 and 0.05) have been prepared on sapphire substrates by spin-on technique starting from metal organic precursors. When heat treated in air at 550 and 700 degrees C respectively, these films present pure anatase and rutile structures as shown both by X-ray diffraction and Raman spectroscopy. Optical absorption indicate a high degree of transparency in the visible region. Such films show a very small magnetic moment at 300 K. However, when the anatase and the rutile films are annealed in a vacuum of 1x10-5 Torr at 500 degrees C and 600 degrees C respectively, the mag…
A ferromagnetic semiconductor, rutile (Ti,Co)O2, exhibits anomalous Hall effect at room temperature. Strong dependence of the anomalous Hall effect, as well as the magneto-optic response, on the carrier concentration suggests carrier induced ferromagnetism in this compound. Both ferromagnetic responses are caused by the charge carriers at the band edge of host semiconductor, indicating possibilities of spintronics devices operable at room temperature.
In a quest of enriching the area of d0 magnetism in oxide materials, we have undertaken to study Mg-doped TiO2 compounds. The Ti1-xMgxO2 (x=0, 0.02, 0.04 and 0.06) nanoparticles were prepared by solid-state reaction route. The X-ray diffractions (XRD) patterns of these samples indicate single phase of tetragonal rutile-structure of TiO2. The refinement of the XRD patterns reveals no change in the crystallographic lattice parameters in comparison to pure TiO2 upon Mg doping and it indicates that Mg2+ ions do not enter core grains and form core/shell structure. SEM observations reveal the unifor…
We report on structural, magnetic and electronic properties of Co-implanted TiO2 rutile single crystals for different implantation doses. Strong ferromagnetism at room temperature and above is observed in TiO2 rutile plates after cobalt ion implantation, with magnetic parameters depending on the cobalt implantation dose. While the structural data indicate the presence of metallic cobalt clusters, the multiplet structure of the Co L3 edge in the XAS spectra gives clear evidence for a substitutional Co 2+ state. The detailed analysis of the structural and magnetic properties indicates that there…
Soft x-ray magnetic circular dichroism (XMCD) measurements at the Co L2,3 edges of Co doped rutile TiO2 at room temperature have revealed clear multiplet features characteristic of ferromagnetic Co2+ ions coordinated by O2- ions, being in sharp contrast to the featureless XMCD spectrum of Co metal or metallic clusters. The absorption and XMCD spectra agree well with a full atomic-multiplet calculation for the Co2+ high-spin state in the D2h-symmetry crystal field at the Ti site in rutile TiO2. The results indicate that the ferromagnetism arises from the Co2+ ions substituting the Ti4+ ions.
Room-temperature ferromagnetism has been recently discovered in Co-doped TiO$_2$ rutile. Our $ab$ $initio$ density-functional theory investigations show that the substitutional Co ions incorporated into TiO$_2$ rutile tend to cluster and then the neighboring interstitial sites become energetically favorable for Co to reside. This suggests that a Co-doped rutile containing only substitutional Co is not an appropriate reference bulk system in derterming the local environment of Co in polycrystalline (Ti,Co)O$_2$ rutile. We also find that the interstitial Co is in the low spin state and destroys …
Magnetic circular dichroism (MCD) of rutile Ti1-xCoxO2-d is systematically examined with various x and d to reveal a phase diagram for the appearance of ferromagnetism at higher carrier concentration and Co content. The phase diagram exactly matches with that determined from anomalous Hall effect (AHE). The magnetic field dependence of MCD also shows good coincidence with those of the magnetization and AHE. The coincidence of these independent measurements strongly suggests single and intrinsic ferromagnetic origin.
We report a detailed magnetic and structural analysis of highly reduced Co doped rutile TiO2 films displaying an anomalous Hall effect (AHE). The temperature and field dependence of magnetization, and transmission electron microscopy clearly establish the presence of nano-sized superparamagnetic cobalt clusters of 8-10 nm size in the films at the interface. The co-occurrence of superparamagnetism and AHE raises questions regarding the use of the AHE as a test of the intrinsic nature of ferromagnetism in diluted magnetic semiconductors.
The high TC ferromagnetism in (Ga,Mn)N were observed and almost all results are approximately similar to the experimental results in (Ga,Mn)As except the value of TC. Though all standard experiments on magnetism clearly support the results, the value is unexpectedly high. This work present and discuss the possibility of high TC ferromagnetism, after brief review of the experimental results. The key speculation to Bosonization method in three dimensions is resembled with the problems in Anderson localization.
We present an ab initio study of the relaxations introduced in TiO2 when a Cd impurity substitutes a Ti atom and the experimental test of this calculation by a perturbed-angular-correlation (PAC) measurement of the orientation of the electric-field gradient (EFG) tensor at the Cd site. The ab-initio calculation predicts strong anisotropic relaxations of the nearest oxygen neighbors of the impurity and a change of the orientation of the largest EFG tensor component, V33, from the [001] to the [110] direction upon substitution of a Ti atom by a Cd impurity. The last prediction is confirmed by th…
We report here the observation of ferromagnetism (FM) at 300 K in mixtures of TiO2 and Co3O4 powders despite the antiferromagnetic and diamagnetic character of both oxides respectively. The ferromagnetic behavior is found in the early stages of reaction and only for TiO2 in anatase structure; no FM is found for identical samples prepared with rutile-TiO2. Optical spectroscopy and X-ray absorption spectra confirm a surface reduction of octahedral Co+3->Co+2 in the mixtures which is in the origin of the observed magnetism
The behavior of electrons in the conduction band of TiO2 and other transition-metal oxides is key to the many applications of these materials. Experiments seem to produce conflicting results: optical and spin-resonance techniques reveal strongly localized small polarons, while electrical measurements show high mobilities that can only be explained by delocalized free electrons. By means of hybrid functional calculations we resolve this apparent contradiction and show that small polarons can actually coexist with delocalized electrons in the conduction band of TiO2, the former being energetical…
We propose that localized defects in magnetic semiconductors act as deep impurities and can be described by the Anderson model. Within this model, hybridization of d-orbitals and p-orbitals gives rise to a non-RKKY indirect exchange mechanism, when the localized d-electrons are exchanged through both conduction and valence bands. For semiconductors with indirect band gap the non-RKKY part of exchange integral is antiferromagnetic, which suppresses ferromagnetism. In case of direct band gap, this exchange mechanism can, under certain conditions, lead to enhancement of ferromagnetism. The indire…
A density functional theory study of substitutional carbon impurities in ZnO has been performed, using both the generalized gradient approximation (GGA) and a hybrid functional (HSE06) as exchange-correlation functional. It is found that the non-spinpolarized C$_\mathrm{Zn}$ impurity is under almost all conditions thermodynamically more stable than the C$_\mathrm{O}$ impurity which has a magnetic moment of $2μ_{\mathrm{B}}$, with the exception of very O-poor and C-rich conditions. This explains the experimental difficulties in sample preparation in order to realize $d^{0}$-ferromagnetism in C-…
Density functional theory is used to explore the possibility of inducing impurity band ferromagnetism in monolayers of semiconducting MoS2 by introducing holes into the narrow Mo 4d band that forms the top of the valence band. A large out of plane anisotropy is found for unpaired spins bound to the substitutional acceptor impurities V, Nb and Ta that couple ferromagnetically for all but the shortest separations. Using the separation dependent exchange interactions as input to Monte Carlo calculations, we estimate ordering temperatures as a function of the impurity concentration. For about 9% o…
We investigate the influence of impurities and vacancies in the formation of magnetic moment in CaB6 using full potential ab initio band structure calculations. CaB6 is found to be a band insulator with a band gap of about 0.2 eV. The calculated results indicate that carbon and oxygen substitution in boron sublattice, usually expected as impurity in low purity borons, do not play significant role in the local moment formation. Boron vacancy in the boron sublattice, on the other hand, leads to the formation of an impurity band in the vicinity of the Fermi level, which exhibit finite exchange sp…
We show that doped cubic iron pyrite, which is a diamagnetic semiconductor, becomes ferromagnetic when $p$-type doped. We furthermore find that this material can exhibit high spin polarization both for tunneling and transport devices. These results are based on first principles electronic structure and transport calculations. This illustrates the use of $p$-type doping without magnetic impurities as a strategy for obtaining ferromagnetic semiconducting behavior, with implications for spintronic applications that require both magnetic ordering and good mobility. This is a combination that has b…
The effect of additional doping of charge impurities was investigated in a ferromagnetic semiconductor Zn$_{1-x}$Cr$_{x}$Te. It was found that the doping of iodine, which is expected to act as an n-type dopant in ZnTe, brought about a drastic enhancement of the ferromagnetism in Zn$_{1-x}$Cr$_{x}$Te while the grown films remained electrically insulating. In particular, at a fixed Cr composition of x = 0.05, the ferromagnetic transition temperature Tc increased up to 300K at maximum due to the iodine doping from Tc = 30K of the undoped counterpart, while the ferromagnetism disappeared due to th…
We have examined whether the Co ions crystallographically substitute on the Ti sites in rutile and anatase Ti_{1-x}$Co$_{x}$O$_{2-delta}$ thin films that exhibit room-temperature ferromagnetism. Intensities of the x-ray Bragg reflection from the films were measured around the $K$-absorption-edge of Co. If the Co ions randomly substitute on the Ti sites, the intensity should exhibit an anomaly due to the anomalous dispersion of the atomic scattering factor of Co. However, none of the anatase and rutile samples did exhibit an anomaly, unambiguously showing that the Co ions in Ti$_{1-x}$Co$_{x}$O…
Pure rutile Co-doped TiO$_2$ films were fabricated successfully by the conventional pulsed laser deposition technique on silicon substrates from a ceramic target. Under the right fabrication conditions, Co concentration in the films could be almost the same as in the synthesized target, and films under various conditions all are ferromagnetic well above room temperature. Even though Rutherford backscattering spectroscopy measurements show that Co atoms seem to be mostly localized near the surface of the films and less exist in deeper levels, other experimental evidences show that the ferromagn…
The electronic and magnetic properties of transition-metal doped $β$-Ge3N4 have been studied using first-principles calculations. The results show that the substitutional transition-metal impurities tend to cluster. The V and Cr doped Ge3N4 compounds are ferromagnetic semiconductors, while the compounds with Mn and Fe doping show a half-metallic ferromagnetic character.
We carried out density functional theory calculations to model the electronic structure and the magnetic interactions in copper doped anatase and rutile titanium dioxide in order to shed light on the potential of these systems as magnetic oxides using different density functional schemes. In both polymorphs copper dopant was found to be most stable in substitutional lattice positions. Ferromagnetism is predicted to be stable well above room temperature with long range interactions prevailing in the anatase phase while the rutile phase exhibits only short range superexchange interaction among n…
We perform a theoretical study of the magnetism induced in transition metal dioxides ZrO2 and TiO2 by substitution of the cation by a vacancy or an impurity from the groups 1A or 2A of the periodic table, where the impurity is either K or Ca. In the present study both supercell and embedded cluster methods are used. It is demonstrated that the vacancy and the K-impurity leads to a robust induced magnetic moment on the surrounding O-atoms for both the cubic ZrO2 and rutile TiO2 host crystals. On the other hand it is shown that Ca-impurity leads to a non magnetic state. The native O-vacancy does…
Carrier-mediated ferromagnetism in a dilute magnetic semiconductor has been studied using i) a single-impurity based generalized RKKY approach which goes beyond linear response theory, and ii) a mean-field-plus-spin-fluctuation (MF+SF) approach within a (purely fermionic) Hubbard-model representation of the magnetic impurities, which incorporates dynamical effects associated with finite frequency spin correlations in the ordered state. Due to a competition between the magnitude of the carrier spin polarization and its oscillation length scale, the ferromagnetic spin coupling is found to be opt…
We have investigated the role of transition metal impurities and oxygen vacancies in the formation of ferromagnetism in Co-doped TiO2 using LSDA+U approach which takes into account strong on-cite Coulomb correlations for electronic structure calculations. Several model systems such as supercells of rutile TiO2 with Co{+2} ion in high-spin state substituted into titanium cite and with oxygen vacancies were considered. We found that exchange interaction of Co magnetic ions is ferromagnetic, but very weak due to the large average impurity-impurity distance. However, its strength becomes three tim…
We present the results of a computational study of ZnO in the presence of Co and Mn substitutional impurities. The goal of our work is to identify potential ferromagnetic ground states within the (Zn,Co)O or (Zn,Mn)O material systems that are also good candidates for piezoelectricity. We find that, in contrast to previous results, robust ferromagnetism is not obtained by substitution of Co or Mn on the Zn site, unless additional carriers (holes) are also incorporated. We propose a practical scheme for achieving such $p$-type doping in ZnO.
We have calculated the magnetic properties of substituted 3d-impurities (Cr-Ni) in a GaAs host by means of first principles electronic structure calculations. We provide a novel model explaining the ferromagnetic long rang order of III-V dilute magnetic semiconductors. The origin of the ferromagnetism is shown to be due to delocalized spin-uncompensated As dangling bond electrons. Besides the quantitative prediction of the magnetic moments, our model provides an understanding of the halfmetallicity, and the raise of the critical temperature with the impurity concentration.
Magnetometry, x-ray, and neutron scattering have been used to study the structural and magnetic properties of a TbMnO3 thin film grown on a [001] SrTiO3 substrate by pulsed laser deposition. Although bulk TbMnO3 is a low temperature antiferromagnet, magnetometry measurements indicate the presence of low temperature ferromagnetism. Depth profiling by x-ray and polarized neutron reflectometry reveals a net sample magnetization that is commensurate with the film thickness, indicating that the observed ferromagnetism is not due to an altered surface phase (such as Mn3O4), or external impurities th…
We study the electronic and magnetic structure of carbon and nitrogen impurities and interstitials in rutile TiO${_2}$. To this end we perform \textit{ab-initio} calculations of a 48-atom supercell employing the VASP code. In order to obtain a realistic description of the electronic and magnetic structure, exchange and correlation are treated with the HSE06 hybrid functional. Both, atomic positions and cell dimensions are fully relaxed. Substitutional carbon and nitrogen are found to have a magnetic moment of 2 and 1$μ{_B}$, respectively, with a tendency for anti-ferromagnetic long range order…
Rutile CrO$_2$ is an important half-metallic ferromagnetic material, which is also widely used in magnetic recording. In an attempt to find the conditions, which lead to the increase the Curie temperature ($T_{\rm C}$), we study theoretically the band-filling dependence of interatomic exchange interactions in the rutile compounds. For these purposes, we use the effective low-energy model for the magnetic $t_{2g}$ bands, derived from the first-principles electronic structure calculations in the Wannier basis, which is solved by means of dynamical mean-field theory. After the solution, we calcul…
Magnetic properties of the planar structure consisting of a ferromagnetic metal and the diluted magnetic semiconductor are considered (by the example of the structure Fe/Ga(Mn)As, experimentally studied in [F. Maccherozzi, e.a., Phys. Rev. Lett., 101, 267201 (2008)]). In the framework of the mean field theory, we demonstrate the presence of the significant amplification of the ferromagnetism, induced by the ferromagnetic metal in the near-interface semiconductor area, due to the indirect interaction of magnetic impurities. This results in the substantial expansion of the temperature range wher…
We present the ab initio results of the structural and magnetic properties of the Pd host matrix implanted with Fe solute atoms at various concentrations. By means of density functional theory we confirm that iron impurities are able to initialize significant magnetization of the Pd atoms, when the impurity consentation exceeds 3 at.%. Besides, we demonstrate that the imposed magnetization depends on impurity positions in the host matrix, in particular, there is a maximum of magnetization for a uniform distribution of the iron impurity.
We calculate the temperature dependent long-range magnetic coupling in the presence of dilute concentrations of random magnetic impurities in chiral multilayer two-dimensional semimetals, i.e., undoped intrinsic multilayer graphene. Assuming a carrier-mediated indirect RKKY exchange interaction among the well-separated magnetic impurities with the itinerant carriers mediating the magnetic interaction between the impurities, we investigate the magnetic properties of intrinsic multilayer graphene using an effective chiral Hamiltonian model. We find that due to the enhanced density of states in t…
We extend the model of ferromagnetic superexchange in dilute magnetic semiconductors to the ferromagnetically ordered highly insulating compounds (dilute magnetic dielectrics). The intrinsic ferromagnetism without free carriers is observed in oxygen-deficient films of anatase TiO_2 doped with transition metal impurities in cation sublattice. We suppose that ferromagnetic order arises due to superexchange between complexes [oxygen vacancies + magnetic impurities], which are stabilized by charge transfer from vacancies to impurities. The Hund rule controls the superexchange via empty vacancy rel…
Ferromagnetic ordering is reported in the post-annealed samples of Co doped n-GaN formed by Co+ implantation. A maximum Curie temperature ~ 250K is recorded for the sample with 8 atomic percent Co. Particle induced x-ray emission-channeling study confirmed the substitutional Co in Ga lattice site. Local atomic arrangement around magnetic impurities is also analyzed using Raman study. A disordered model with carrier mediated coupling of localized magnetic moments is made responsible for the observed ferromagnetic ordering.
Room-temperature ferromagnetism has been observed in the nanoparticles (7 - 30 nm dia) of nonmagnetic oxides such as CeO2, Al2O3, ZnO, In2O3 and SnO2. The saturated magnetic moments in CeO_2 and Al_2O_3 nanoparticles are comparable to those observed in transition metal doped wide band semiconducting oxides. The other oxide nanoparticles show somewhat lower values of magnetization but with a clear hysteretic behavior. Conversely, the bulk samples obtained by sintering the nanoparticles at high temperatures in air or oxygen became diamagnetic. As there were no magnetic impurities present, we ass…
The prospects of half-metallic ferromagnetism being induced by the incorporation of C atoms into alkaline-earth-metal-oxides are investigated by the first principle calculation. The origin of the ferromagnetism is discussed through the calculation of the electronic structure and exchange coupling constant by using the pseudo-potential-like self-interaction-corrected local spin density method. The Curie temperature ($T_c$) is also predicted by employing the Monte Carlo simulation. It is shown that by taking the electron self-interaction into account, the half-metallic ferromagnetism induced by …
We present a comprehensive structural characterization of ferromagnetic SiC single crystals induced by Ne ion irradiation. The ferromagnetism has been confirmed by electron spin resonance and possible transition metal impurities can be excluded to be the origin of the observed ferromagnetism. Using X-ray diffraction and Rutherford backscattering/channeling spectroscopy, we estimate the damage to the crystallinity of SiC which mutually influences the ferromagnetism in SiC.
Due to the predominantly surface character of graphene, it is highly suitable for functionalization with external atoms and/or molecules leading to a plethora of new and interesting phenomena. Here we show ferromagnetic properties of hydrogen-functionalized epitaxial graphene on SiC. Ferromagnetism in such a material is not directly evident as it is inherently composed of only non-magnetic constituents. Our results nevertheless show strong ferromagnetism, which cannot be explained by simple magnetic impurities. The ferromagnetism is unique to hydrogenated epitaxial graphene on SiC, where inter…
Guided by the internal-reference rule and the known band offsets in III-V and II-VI diluted magnetic semiconductors, we discuss the feasibility of obtaining p-type conductivity, required for the carrier-induced ferromagnetism, as well as the cases for which the doping by shallow impurities may lead to the ferromagnetism driven by the double exchange. We consider the dependence of kinetic exchange on the p-d hybridization, on the electronic configurations of the magnetic ions, and on the energies of the charge transfer between the valence band of host materials and the magnetic ions. In the cas…
Considering a general situation where a semiconductor is doped by magnetic impurities leading to a carrier-induced ferromagnetic exchange coupling between the impurity moments, we show theoretically the possible generic existence of three ferromagnetic transition temperatures, T_1 > T_2 > T_3, with two distinct ferromagnetic regimes existing for T_1 > T > T_2 and T < T_3. Such an intriguing re-entrant ferromagnetism, with a paramagnetic phase (T_2 > T > T_3) between two ferromagnetic phases, arises from a subtle competition between indirect exchange induced by thermally activated carriers in a…
For a nitrogen dimer in insulating MgO, a ferromagnetic coupling between spin-polarized $2p$-holes is revealed by calculations based on the density functional theory amended by an on-site Coulomb interaction and corroborated by the Hubbard model. It is shown that the ferromagnetic coupling is facilitated by a T-shaped orbital arrangement of the $2p$-holes, which is in its turn controlled by an intersite Coulomb interaction due to the directionality of the $p$-orbitals. We thus conjecture that this interaction is an important ingredient of ferromagnetism in band insulators with $2p$ dopants.
In this work we present an X-ray Absorption Spectroscopy characterization of the local environment of the impurity in room temperature ferromagnetic anatase TiO2 thin films doped with Co, Ni, Cu, or Zn, deposited on LaAlO3 substrate by Pulsed Laser Deposition. It was found that there is a considerable amount of impurity atoms substituting Ti in TiO2 anatase, although the presence of metal transition monoxide clusters can not be discarded. From our results we infer that the observed room temperature ferromagnetism of the samples could be assigned to the metal transition atoms replacing Ti in Ti…
We demonstrate direct evidence for ferromagnetic order at defect structures in highly oriented pyrolytic graphite with magnetic force microscopy at room temperature. Magnetic impurities have been excluded as the origin of the magnetic signal after careful analysis supporting an intrinsic magnetic behavior of carbon-based materials. The observed ferromagnetism has been attributed to originate from unpaired electron spins localized at grain boundaries. Scanning tunneling spectroscopy of grain boundaries showed intense localized states and enhanced charge density compared to bare graphite.
We study the possibility of d0 ferromagnetism in the compound MgO doped with nitrogen (N). The Haldane-Anderson impurity model is formulated within the tight-binding approximation for determining the host band-structure and the impurity-host hybridization. Using the quantum Monte Carlo technique, we observe a finite local moment for an N impurity, and long-range ferromagnetic correlations between two N impurities. The ferromagnetic correlations are strongly influenced by the impurity bound state. When the ferromagnetic correlation between a pair of impurities is mapped onto the isotropic Heise…
We report spin polarized density functional calculations of ferromagnetic properties of a series of ZnO clusters and solid containing one or two substitutional carbon impurities. We analyze the eigen value spectra, spin densities and molecular orbitals, and induced magnetic moments for ZnC, Zn$_{2}$C, Zn$_{2}$OC, carbon substituted clusters Zn$_{n}$O$_{n}$ (n=3--10, 12) and ZnO solid. The results show that the doping induces magnetic moment of the $\sim$2 $μ_{B}$ in all the cases. All the systems with two carbon impurities show ferromagnetic interaction except when the carbon atoms share the s…
A remarkable progress towards functional ferromagnetic semiconductor materials for spintronics has been achieved in p-type (Ga,Mn)As. Robust hole-mediated ferromagnetism has, however, been observed also in other III-V hosts such as antimonides, GaP or (Al,Ga)As which opens a wide area of possibilities for optimizing the host composition towards higher ferromagnetic Curie temperatures. Here we explore theoretically ferromagnetism and Mn incorporation in Ga(As,P) and (Al,Ga)As ternary hosts. While alloying (Ga,Mn)As with Al has only a small effect on the Curie temperature we predict a sizable en…
In recent experiments, high Curie temperatures Tc above room temperature were reported in ferromagnetic semiconductors Fe-doped GaSb and InSb, while low Tc between 20 K to 90 K were observed in some other semiconductors with the same crystal structure, including Fe-doped InAs and Mn-doped GaSb, InSb, and InAs. Here we study systematically the origin of high temperature ferromagnetism in Fe, Mn, Cr-doped GaSb, InSb, and InAs magnetic semiconductors by combining the methods of density functional theory and quantum Monte Carlo. In the diluted impurity limit, the calculations show that the impurit…
We report here our study on SiC doped with transition metals using first principle density functional theory calculations. We have considered cubic SiC with 3d transition metals as substitutional impurities for Si and C site separately. Cubic SiC doped with Cr, Mn, show ferromagnetism whereas with Sc, Ti, V and Co show site dependency of magnetic properties. Rests of the impurities are found to be non-magnetic.
We demonstrate on the basis of ab initio simulations how passivated semiconductor surfaces can be exploited to study bulklike interaction properties and wave functions of magnetic impurities on the atomic scale with conventional and spin-polarized scanning tunneling microscopy. By applying our approach to the case of $3d$ transition metal impurities close to the H/Si$(111)$ surface, we show exemplarily that their wave functions in Si are less extended than for Mn in GaAs, thus obstructing ferromagnetism in Si. Finally, we discuss possible applications of this method to other dilute magnetic se…
A mechanism of the high temperature ferromagnetism in polymerized fullerenes is suggested. It is assumed that some of the C$_{60}$ molecules in the crystal become magnetically active due to spin and charge transfer from the paramagnetic impurities (atoms or groups), such as hydrogen, fluorine, hydroxyl group OH, amino group NH$_2$, or methyl group CH$_3$, dispersed in the fullerene matrix. The exchange interaction between the spins localized on the magnetically active fullerenes is evaluated using \textit{ab initio} calculations. The nearest neighbour and next nearest neighbour exchange intera…
We have synthesized Ga1-xMnxAs1-yPy and Ga1-xMnxP1-yNy by the combination of ion implantation and pulsed-laser melting. We find that the incorporation of isovalent impurities with smaller atomic radii leads to a realignment of the magnetic easy axis in Ga1-xMnxP1-yNy/GaP and Ga1-xMnxAs1-yPy/GaAs thin films from in-plane to out-of-plane. This tensile-strain-induced magnetic anisotropy is reminiscent of that observed in Ga1-xMnxAs grown on larger lattice constant (In,Ga)As buffer layers indicating that the role of strain in determining magnetic anisotropy is fundamental to III-Mn-V materials. In…
This work demonstrates strong coupling regime between an Erbium ion spin ensemble and microwave Hybrid Cavity-Whispering Gallery Modes in a Yttrium Aluminium Garnet dielectric crystal. Coupling strengths of $220$~MHz and mode quality factors in excess of $10^6$ are demonstrated. Moreover, the magnetic response of high-Q modes demonstrates behaviour which is unusual for paramagnetic systems. This behaviour includes hysteresis and memory effects. Such qualitative change of the system's magnetic field response is interpreted as a phase transition of Rare Earth ion impurities. This phenomenon is s…
Using LDA+$U$, we investigate Li-doped rutile SnO$_2$(001) surface. The surface defect formation energy shows that it is easier for Li to be doped at surface Sn site than bulk Sn site in SnO$_2$. Li at surface and sub-surface Sn sites has a magnetic ground state, and the induced magnetic moments are not localized at Li site, but spread over Sn and O sites. The surface electronic structures show that Li at surface Sn site shows $100%$ spin-polarization (half metallic), whereas Li at sub-surface Sn site does not have half metallic state due to Li-Sn hybridized orbitals. The spin-polarized surfac…
The existence of high-temperature ferromagnetism in thin films and nanoparticles of oxides containing small quantities of magnetic dopants remains controversial. Some regard these materials as dilute magnetic semiconductors, while others think they are ferromagnetic only because the magnetic dopants form secondary ferromagnetic impurity phases such as cobalt metal or magnetite. There are also reports in d0 systems and other defective oxides that contain no magnetic ions. Here, we investigate TiO2 (rutile) containing 1 - 5% of iron cations and find that the room-temperature ferromagnetism of fi…
Using the quantum-mechanical approach combined with the image charge method we calculated the lowest energy levels of the impurities and neutral vacancies with two electrons or holes located in the vicinity of flat surface of different solids. We obtained that the magnetic triplet state is the ground state of the impurities and neutral vacancies in the vicinity of surface, while the nonmagnetic singlet is the ground state in the bulk for e.g. He atom, Li+, Be++, etc. ions. The energy difference between the lowest triplet and singlet states strongly depends on the electron (hole) effective mass…
