First-principles calculations of exchange interactions, spin waves, and temperature dependence of magnetization in inverse-Heusler-based spin gapless semiconductors

Employing first principles electronic structure calculations in conjunction with the frozen-magnon method we calculate exchange interactions, spin-wave dispersion, and spin-wave stiffness constants in inverse-Heusler-based spin gapless semiconductor (SGS) compounds Mn$_2$CoAl, Ti$_2$MnAl, Cr$_2$ZnSi, Ti$_2$CoSi and Ti$_2$VAs. We find that their magnetic behavior is similar to the half-metallic ferromagnetic full-Heusler alloys, i.e., the intersublattice exchange interactions play an essential role in the formation of the magnetic ground state and in determining the Curie temperature, $T_\mathrm{c}$. All compounds, except Ti$_2$CoSi possess a ferrimagnetic ground state. Due to the finite energy gap in one spin channel, the exchange interactions decay sharply with the distance, and hence magnetism of these SGSs can be described considering only nearest and next-nearest neighbor exchange interactions. The calculated spin-wave dispersion curves are typical for ferrimagnets and ferromagnets. The spin-wave stiffness constants turn out to be larger than those of the elementary 3$d$-ferromagnets. Calculated exchange parameters are used as input to determine the temperature dependence of the magnetization and $T_\mathrm{c}$ of the SGSs. We find that the $T_\mathrm{c}$ of all compounds is much above the room temperature. The calculated magnetization curve for Mn$_2$CoAl as well as the Curie temperature are in very good agreement with available experimental data. The present study is expected to pave the way for a deeper understanding of the magnetic properties of the inverse-Heusler-based SGSs and enhance the interest in these materials for application in spintronic and magnetoelectronic devices.Comment: Accepted for publ;ication in Physical Review

Simulation of the enhanced Curie temperature in Mn_5Ge_3C_x compounds

Mn_5Ge_3C_x films with x>0.5 were experimentally shown to exhibit a strongly enhanced Curie temperature T_C compared to Mn_5Ge_3. In this letter we present the results of our first principles calculations within Green's function approach, focusing on the effect of carbon doping on the electronic and magnetic properties of the Mn_5Ge_3. The calculated exchange coupling constants revealed an enhancement of the ferromagnetic Mn-Mn interactions mediated by carbon. The essentially increased T_C in Mn_5Ge_3C is well reproduced in our Monte Carlo simulations and together with the decrease of the total magnetisation is found to be predominantly of an electronic nature

Tuning the Curie temperature of FeCo compounds by tetragonal distortion

Combining density-functional theory calculations with a classical Monte Carlo method, we show that for B2-type FeCo compounds tetragonal distortion gives rise to a strong reduction of the Curie temperature $T_{\mathrm{C}}$. The $T_{\mathrm{C}}$ monotonically decreases from 1575 K (for $c/a=1$) to 940 K (for c/a=\sqrtwo). We find that the nearest neighbor Fe-Co exchange interaction is sufficient to explain the $c/a$ behavior of the $T_{\mathrm{C}}$. Combination of high magnetocrystalline anisotropy energy with a moderate $T_{\mathrm{C}}$ value suggests tetragonal FeCo grown on the Rh substrate with $c/a=1.24$ to be a promising material for heat-assisted magnetic recording applications.Comment: 4 pages, 2 figure

Half-metallic ferromagnetism induced by dynamic electron correlations in VAs

The electronic structure of the VAs compound in the zinc-blende structure is investigated using a combined density-functional and dynamical mean-field theory approach. Contrary to predictions of a ferromagnetic semiconducting ground state obtained by density-functional calculations, dynamical correlations induce a closing of the gap and produce a half-metallic ferromagnetic state. These results emphasize the importance of dynamic correlations in materials suitable for spintronics.Comment: Published in Phys. Rev. Lett. 96, 197203 (2006

Changing the Magnetic Configurations of Nanoclusters Atom-by-Atom

The Korringa-Kohn-Rostoker Green (KKR) function method for non-collinear magnetic structures was applied on Mn and Cr ad-clusters deposited on the Ni(111) surface. By considering various dimers, trimers and tetramers, a large amount of collinear and non-collinear magnetic structures is obtained. Typically all compact clusters have very small total moments, while the more open structures exhibit sizeable total moments, which is a result of the complex frustration mechanism in these systems. Thus, as the motion of a single adatom changes the cluster structure from compact to open and vice versa, this can be considered as a magnetic switch, which via the local exchange field of the adatom allows to switch the cluster moment on and off, and which might be useful for future nanosize information storage.Comment: 7 page

Structural and magnetic properties of the (001) and (111) surfaces of the half-metal NiMnSb

Using the full potential linearised augmented planewave method we study the electronic and magnetic properties of the (001) and (111) surfaces of the half-metallic Heusler alloy NiMnSb from first-principles. We take into account all possible surface terminations including relaxations of these surfaces. Special attention is paid to the spin-polarization at the Fermi level which governs the spin-injection from such a metal into a semiconductor. In general, these surfaces lose the half-metallic character of the bulk NiMnSb, but for the (111) surfaces this loss is more pronounced. Although structural optimization does not change these features qualitatively, specifically for the (111) surfaces relaxations can compensate much of the spin-polarization at the Fermi surface that has been lost upon formation of the surface.Comment: 18 pages, 8 figure

Structural and magnetic properties of Fe/ZnSe(001) interfaces

We have performed first principles electronic structure calculations to investigate the structural and magnetic properties of Fe/ZnSe(001) interfaces. Calculations involving full geometry optimizations have been carried out for a broad range of thickness of Fe layers(0.5 monolayer to 10 monolayers) on top of a ZnSe(001) substrate. Both Zn and Se terminated interfaces have been explored. Total energy calculations show that Se segregates at the surface which is in agreement with recent experiments. For both Zn and Se terminations, the interface Fe magnetic moments are higher than the bulk bcc Fe moment. We have also investigated the effect of adding Fe atoms on top of a reconstructed ZnSe surface to explore the role of reconstruction of semiconductor surfaces in determining properties of metal-semiconductor interfaces. Fe breaks the Se dimer bond formed for a Se-rich (2x1) reconstructed surface. Finally, we looked at the reverse growth i.e. growth of Zn and Se atoms on a bcc Fe(001) substrate to investigate the properties of the second interface of a magnetotunnel junction. The results are in good agreement with the theoretical and experimental results, wherever available.Comment: 7 pages, 8 figures, accepted for publication in PR

Electron spin operation by electric fields: spin dynamics and spin injection

Spin-orbit interaction couples electron spins to electric fields and allows electrical monitoring of electron spins and electrical detection of spin dynamics. Competing mechanisms of spin-orbit interaction are compared, and optimal conditions for the electric operation of electrons spins in a quantum well by a gate voltage are established. Electric spin injection into semiconductors is discussed with a special emphasis on the injection into ballistic microstructures. Dramatic effect of a long range Coulomb interaction on transport phenomena in space-quantized low-dimensional conductors is discussed in conclusion.Comment: A plenary paper at the 11th Intern. Conf. on Narrow Gap Semiconductors (Buffalo, NY, June 2003). To be published in Physica

A Hierarchical Profiler of Intermediate Representation Code based on LLVM

Profiling based techniques have gained much attention on computer architecture and software analysis communities. The target is to rely on one or more profiling tools in order to identify specific code pieces of interest e.g., code pieces that slowdown a given application. The extracted code pieces can be further modified and optimized. In general, the profiling tools can be classified as deterministic, statistical-based, or rely on hardware performance counters. A common characteristic of the available profiling tools is typically based on analyzing or even manipulating (in case of binary instrumentation tools) machine-level code. This approach come with two main drawbacks. First, a lot of information (even GBytes of data) needs to be gathered, stored, post-processed, and visualized. Second, the performed analysis of the gathered data is platform-specific and it is not straightforward to categorize the given applications/program phases/kernels into distinct categories that have the same or almost the same behavior (e.g., the same percentage of computational vs. control instructions). The latter stems from the fact even small changes in the source code of the applications might lead to significantly different machine code implementations. Therefore, even two specific program kernels exhibit the same behavior (e.g., they have the same number of instructions, but with a different ordering), it is very difficult for a machine-code level profiling tool to assess their similarity, simply because the generated machine level code might have significant differences resulting in many missing opportunities for the available profiling tools. To address this issue, in this paper, we present a new profiling tool that is able to operate on the machine independent intermediate representation (IR) level. The profiler (still in development phase) relies on the LLVM API and it is able to hierarchically (at various levels of the call stack) and recursively parse the IR code and extract various useful statistics. We showcase the practicality of our profiler by analyzing a subset of the PolyBench benchmarks assuming (as pointed out by a recent study) that there is a strong correlation of LLVM IR code

Nonmonotonic inelastic tunneling spectra due to surface spin excitations in ferromagnetic junctions

The paper addresses inelastic spin-flip tunneling accompanied by surface spin excitations (magnons) in ferromagnetic junctions. The inelastic tunneling current is proportional to the magnon density of states which is energy-independent for the surface waves and, for this reason, cannot account for the bias-voltage dependence of the observed inelastic tunneling spectra. This paper shows that the bias-voltage dependence of the tunneling spectra can arise from the tunneling matrix elements of the electron-magnon interaction. These matrix elements are derived from the Coulomb exchange interaction using the itinerant-electron model of magnon-assisted tunneling. The results for the inelastic tunneling spectra, based on the nonequilibrium Green's function calculations, are presented for both parallel and antiparallel magnetizations in the ferromagnetic leads.Comment: 9 pages, 4 figures, version as publishe