Martensitic and magnetic properties of ferromagnetic shape memory alloys are known to depend up on structural modulations and associated changes in the Fermi surface. These modulations although periodic and spanning over multiple unit cells, involve movement of atoms typically of the order of 0.01A. Therefore X-ray Absorption Fine Structure (XAFS) is an ideal tool to map both, local atomic movements and changes in density of states (DOS) due to changing hybridization as the system transforms from austenitic to martensitic phase. This paper presents a compilation of our XAFS studies on the Ni-Mn based shape memory alloys. A complete description of the changes in local structure around the constituent metal ions in the following alloy compositions: Ni2+xMn1-xGa, Ni2Mn1.4Sn0.6 and Ni2Mn1.4In0.6 in the austenitic and martensitic phases have been obtained. The results give the new experimental evidence for the crucial hybridization component that influences and leads to structural transition in these Ni-Mn based Heusler alloys.
Even though, the crystal structure of the intermediate (S') and the equilibrium S (Al2CuMg) phase were subject of many investigations by using mostly imaging or diffraction techniques, the results remain still controversial. In this study, we used X-ray absorption spectroscopy (XAFS) to verify the correct structure considering the well-known models reported by Perlitz & Westgren (PW), Mondolfo, Radmilovic & Kilaas and Yan et al. The structure was confirmed by direct comparison to simulated XAFS spectra using the software tool FDMNES. Our results support the widely accepted PW model as the corr…
Extended X-ray Absorption Fine Structure (EXAFS) studies on Ni$_{50}$Mn$_{25+x}$In$_{25-x}$ have been carried out at Ni and Mn K edge as a function of temperature. Thermal evolution of nearest neighbor Ni-Mn and Mn-Mn bond distances in the martensitic phase give a clear evidence of a close relation between structural and magnetic degrees of freedom in these alloys. In particular, the study highlights the role of Ni 3d - Mn 3d hybridization in the magnetism of martensitic phase of these alloys.
We have investigated the impact of covalent hybridization on martensitic structure and magnetic properties of Ni50Mn5+xGa35-xCu10 shape memory alloys. We found that the lattice distortion ((c-a)/a) of L10 martensite monotonously changes with the substitution of Mn for Ga atoms and shows a kink behavior at Ga(at.%)= 25 due to the weakened covalent effect between main-group and transition-metal atoms. Moreover, owing to the competition between covalence hybridization and magnetic ordering of introduced Mn atoms, the molecular magnetic moment and Curie temperature coincidently show maximums at Ga…
We have carried out \textit{ab-initio} calculations of local structure of Mn and Ni in Mn$_{2}$Ni$_{1.5}$In$_{0.5}$ alloy with different site occupancies in order to understand the similarities in martensitic and magnetic properties of Mn$_{2}$Ni$_{1+x}$In$_{1-x}$ and Ni$_2$Mn$_{1+x}$In$_{1-x}$ alloys. Our results show that in Mn$_{2}$Ni$_{1+x}$In$_{1-x}$ alloys there is a strong possibility of Mn atoms occupying all the three, X, Y and Z sites of X$_2$YZ Heusler structure while Ni atoms preferentially occupy the X sites. Such a site occupancy disorder of Mn atoms is in addition to a local str…
We report on the observation of rich variety of crystallographic phase formation in RexMo1-xS2 alloy for x < 0.5. For x < 0.23, no low dimensional super-structural modulation is observed and inter-cation hybridization remains discrete forming dimers to tetramers with increasing Re concentration. For x > 0.23, super-strutural modulaton is observed. Depending on the Re concentrations (x = 0.23, 0.32, 0.38 and 0.45) and its distributions, various types of cation hybridization results in rich variety of low dimensional super-structural modulation as directly revealed by high resolution transmissio…
We experimentally investigated disordered PtxCo1-x (here x: 0.4, 0.5 and 0.6) alloy thin films magnetic properties which depended on Pt content. The magnetic properties of PtCo films were described with two effects, one of them is the hybridization between Co 3d and Pt 5d energy levels and it causes Pt magnetic polarization. The second one is the high spin orbit coupling constant of Pt which increases the ratio of magnetic orbital moment to spin moment. We investigated magnetic properties considering these effects by vibrating sample magnetometer (VSM) and ferromagnetic resonance (FMR) techniq…
All-$d$ Heuslers are a category of novel compounds combining versatile functionalities such as caloric responses and spintronics with enhanced mechanical properties. Despite the promising transport properties (anomalous Hall (AHC) and anomalous Nernst (ANC) conductivities) shown in the conventional Co$_2$XY Heuslers with $p$-$d$ hybridization, the all-$d$ Heuslers with only $d$-$d$ hybridization open a new horizon to search for new candidates with outstanding transport properties. In this work, we evaluate the AHC and ANC for thermodynamically stable ferro/ferri-magnetic all-$d$-metal regular …
A recent experiment in CuBi alloys obtained a large spin Hall angle (SHA) of -0.24 (Niimi et al. Phys. Rev. Lett. 109, 156602 (2012)). We find that the SHA can be dramatically enhanced by Bi impurities close to the Cu surface. The mechanisms of this enhancement are two-fold. One is that the localized impurity state on surface has a decreased hybridization and combined with Coulomb correlation effect. The other comes from the low-dimensional state of conduction electrons on surface, which results in a further enhancement of skew scattering by impurities. Furthermore, we note that a discrepancy …
We report on the various types of Peierls like two dimensional structural modulations and relative phase stability of 2H and 1T poly-types in MoS2-ReS2 and WS2-ReS2 alloy system. Theoretical calculation predicts a polytype phase transition cross over at ~50 at.% of Mo and W in ReS2 in both monolayer and bulk form, respectively. Experimentally, two different types of structural modulations at 50% and a modulation corresponding to trimerization at 75% alloy composition is observed for MoS2-ReS2 and only one type of modulation is observed at 50% WS2-ReS2 alloy system. The 50% alloy system is foun…
Using \textit{ab initio} calculation, we investigate systematically the structural and electronic properties of Ni$_{2}$Nb$_{1+x}$Sn$_{1-x}$ ($x$ = 0, 0.25, 0.50). Here, projector augmented wave approach (PAW) implemented in the Vienna \textit{ab initio} simulation package (VASP) within generalized gradient approximation (GGA) for the exchange-correlation functional has been used. In this article, it is reported that though Ni$_{2}$NbSn and Ni$_{2}$Nb$_{1.25}$Sn$_{0.75}$ have no structural transformation, Ni$_{2}$Nb$_{1.5}$Sn$_{0.5}$ can transform to tetragonal structure from cubic L2$_{1}$ ph…
Heusler alloys that undergo martensitic transformation in ferromagnetic state are of increasing scientific and technological interest. These alloys show large magnetic field induced strains upon martensitic phase change thus making it a potential candidate for magneto-mechanical actuation. The crystal structure of martensite is an important factor that affects both the magnetic anisotropy and mechanical properties of such materials. Moreover, the local chemical arrangement of constituent atoms is vital in determining the overall physical properties. Ni$_{50}$Mn$_{35}$In$_{15}$ is one such ferr…
With a view to gain an understanding about the alloying tendency of bimetallic nano alloy clusters of isoelectronics constituents, we studied the structural and mixing behaviors of Mn$_m$Tc$_n$ alloy clusters with $m+n =$13 for all possible compositions, using first principles electronic structure calculations. Our study reports a favorable mixing tendency for the alloy clusters. The average bond lengths of the minimum energy structures show an overall linear variation with concentrations, indicating a Vegard's law like variation for the nano alloy clusters, though the optimized structures und…
The puzzling absence of Pu magnetic moments in a PuAm environment is explored using the self-consistent Dynamical Mean Field Theory (DMFT) calculations in combination with the Local Density Approximation. We argue that delta-Pu -Am alloys provide an ideal test bed for investigating the screening of moments from the single impurity limit to the dense limit. Several important effects can be studied: volume expansion, shift of the bare Pu on-site f energy level, and the reduction of the hybridization cloud resulting from the collective character of the Kondo effect in the Anderson lattice. These …
Heusler alloy Fe2CrAl exhibits a ferromagnetic behaviour below Curie temperature (TC) ~ 202 K along with presence of cluster glass (CG) phase near freezing temperature (Tf) ~ 3.9 K and Griffiths phase (GP) above 300 K. The physical properties of this alloy are very sensitive to substitutions and anti-site disorder. Here, we investigate the effect of partial substitution of Mo at Cr-site on physical properties of Fe2CrAl. Structural and morphological analysis confirms the single cubic structure of the substituted alloys. Increment in Mo concentration shifts the TC towards lower temperature, whi…
Several approaches have been used to investigate the impact of Nitrogen (N) on the electronic structure of GaAs$_{1-x}$N$_{x}$ alloys, however, there is no agreement between theory and experiments about the importance of the different N interstitial defects in these alloys, and their nature is still unknown. Here we analyze the impact of five different N defects on the electronic structure of GaAs$_{1-x}$N$_{x}$ alloys, using density-functional methods: we calculate electronic states, formation energies and charge transition levels. The studied defects include N$_{As}$, As$_{Ga}$, As$_{Ga}$-N$…
We investigate the high temperature thermoelectric properties of Heusler alloys Fe2-xMnxCrAl (0<x<1). Substitution of 12.5% Mn at Fe-site (x = 0.25) causes a significant increase in high temperature resistivity (\r{ho}) and an enhancement in the Seebeck coefficient (S), as compared to the parent alloy. However, as the concentration of Mn is increased above 0.25, a systematic decrement in the magnitude of both parameters is noted. These observations have been ascribed (from theoretical analysis) to a change in band gap and electronic structure of Fe2CrAl with Mn-substitution. Due to absence of …
To clarify the role of the Kondo effect in screening local magnetic moments of Plutonium 5f--electrons as well as its competition to the RKKY interactions we use a combination of density functional theory with static Hartree Fock and dynamic Hubbard 1 approximations to calculate the strength of both the Kondo exchange, J_K, and of the RKKY exchange, J_RKKY, couplings for Pu{1-x}Am{x} system as a function of x. We find that J_K increases despite the atomic volume gets larger with the Am doping due to unexpected enhancement of hybridization between f and conduction electrons in the vicinity of t…
The local atomic structure of Ni-Mn-Ga alloys was explored using Mn and Ga K-edge extended X-ray fine structure (EXAFS) measurement. The changes occuring in the L1$_0$ sub-cell of the martensitic unit cell and the bond lengths obtained from the analysis enables us to propose a scheme for the structural distortions responsible for the modulations and shuffling of the atomic planes in the martensitic phase of Ni-Mn-Ga system. The EXAFS analysis also suggests the changes in hybridization of Ga-$p$ and Ni-$d$ orbitals associated with the local symmetry breaking upon undergoing martensitic transiti…
We report the structural, transport, electronic, and magnetic properties of Co$_2$FeGa Heusler alloy nanoparticles. The Rietveld refinements of x-ray diffraction (XRD) data with the space group Fm$\bar {3}$m clearly demonstrates that the nanoparticles are of single phase. The particle size (D) decreases with increasing the SiO$_2$ concentration. The Bragg peak positions and the inter-planer spacing extracted from high-resolution transmission electron microscopy image and selected area electron diffraction are in well agreement with data obtained from XRD. The coercivity initially increases fro…
The martensitic transformation in Ni$_{2}$Mn$_{1+x}$Sn$_{1-x}$ alloys has been investigated within ab-initio density functional theory. The experimental trend of a martensitic transition happening beyond $x$ = 0.36 is captured within these calculations. The microscopic considerations leading to this are traced to increased Ni-Mn hybridization which results from the Ni atom experiencing a resultant force along a lattice parameter and moving towards the Mn atoms above a critical concentration. The presence of the lone pair electrons on Sn forces the movement of Ni atoms away from Sn. While band …
Pressure-induced s,p-d electron redistribution accompanies structural transformation in amorphous Zr-Cu alloy under compression
Warsaw University of Technology（华沙理工大学）；Cranfield University（克兰菲尔德大学）；The University of Bristol（布里斯托大学）；Diamond Light Source（钻石光源）；University of Edinburgh（爱丁堡大学）；Ehime University（爱媛大学）
The local atomic structure of Ni$_{2+x}$Mn$_{1-x}$Ga with 0 $\le$ $x$ $\le$ 0.16 alloys was explored using Mn and Ga K-edge Extended X-ray Absorption Fine Structure (EXAFS) measurement. Inorder to study the atomic re-arrangements that occur upon martensitic transformation, room temperature and low temperature EXAFS were recorded. The changes occurring in the L2$_1$ unit cell and the bond lengths obtained from the analysis enables us to determine the modulation amplitudes over which the constituent atoms move giving rise to shuffling of the atomic planes in the modulated structure. The EXAFS an…
