First-Principle Investigation of Structural,Electronic and Magnetic Properties in Mn<Subscript>2</Subscript>RhZ (Z = Si,Ge, and Sn) Heusler Alloys

Mn ₂-based Heusler compounds exhibit different types of anti-site disorder. The electronic structure and magnetism of Heusler alloys Mn₂RhZ (Z = Si, Ge, and Sn) have been studied by first-principle calculations. Mn₂RhSi and Mn₂RhGe are ordinary half-metallic ferrimagnetic metals at equilibrium lattice constants, with a magnetic spin moments obeys to the Slater-Pauling rule and spin polarization of 100 % at the Fermi energy. The tetragonal phase transformation is studied for Mn₂RhSn. The total magnetic moment of Mn₂RhSn in the tetragonal structure is higher compared to the other materials, which results in a large ΔM between the saturation moments of tetragonal and a cubic. The tetragonal Mn₂RhSn predicted to a high spin polarization ratio of 93 %. These properties of these materials are particularly interesting due to their perpendicular magnetic anisotropy (PMA), which was realized in thin films opening the door for application in STT magnetic random access memories (STT-MRAMs)     

Rational design of new materials for spintronics: Co2FeZ (Z=Al,Ga, Si,Ge)

Abstract

Spintronic is a multidisciplinary field and a new research area. New materials must be found for satisfying the different types of demands. The search for stable half-metallic ferromagnets and ferromagnetic semiconductors with Curie temperatures higher than room temperature is still a challenge for solid state scientists. A general understanding of how structures are related to properties is a necessary prerequisite for material design. Computational simulations are an important tool for a rational design of new materials. The new developments in this new field are reported from the point of view of material scientists. The development of magnetic Heusler compounds specifically designed as material for spintronic applications has made tremendous progress in the very recent past. Heusler compounds can be made as half-metals, showing a high spin polarization of the conduction electrons of up to 100% in magnetic tunnel junctions. High Curie temperatures were found in Co₂-based Heusler compounds with values up to 1120 K in Co₂FeSi. The latest results at the time of writing are a tunnelling magnet resistance (TMR) device made from the Co₂FeAl_0.5Si_0.5 Heusler compound and working at room temperature with a (TMR) effect higher than 200%. Good interfaces and a well-ordered compound are the precondition to realize the predicted half-metallic properties. The series Co₂FeAl_{1- x}Si_x is found to exhibit half-metallic ferromagnetism over a broad range, and it is shown that electron doping stabilizes the gap in the minority states for x=0.5. This might be a reason for the exceptional temperature behaviour of Co₂FeAl_0.5Si_0.5 TMR devices. Using x-ray diffraction (XRD), it was shown conclusively that Co₂FeAl crystallizes in the B2 structure whereas Co₂FeSi crystallizes in the L2₁ structure. For the compounds Co₂FeGa or Co₂FeGe, with Curie temperatures expected higher than 1000 K, the standard XRD technique using laboratory sources cannot be used to easily distinguish between the two structures. For this reason, the EXAFS technique was used to elucidate the structure of these two compounds. Analysis of the data indicated that both compounds crystallize in the L2₁ structure which makes these two compounds suitable new candidates as materials in magnetic tunnel junctions.     

Ab Initio Investigations of Structural,Elastic, Mechanical,Electronic, Magnetic,and Optical Properties of Half-Heusler Compounds RhCrZ (Z = Si,Ge)

The first principle study of half-Heusler compounds RhCrZ (Z = Si, Ge) is performed in the framework of density functional theory (DFT). The compounds are found to have small band gap in the minority spin channel (spin-down). While the majority spin channel (spin-up) is metallic. Therefore, both compounds are half-metallic and 100 % spin polarized at Fermi level. Several properties including structural, mechanical, elastic, electronic, magnetic, and optical are computed using the full potential linearized augmented plane wave (FP-LAPW) method as implemented in the WIEN2k simulation package. Equilibrium lattice constants for both compounds are found to be in the range 5.5–6.0 Å. Elastic properties indicate the ductile nature of the compounds. The total magnetic moments for these compounds are approximately equal to 1μ _B, i.e., M_Tot ≈ 1μ _B. Hence, the compounds are weak ferromagnetic materials. We have calculated the complex dielectric function. Many optical properties including reflectivity, refractive index, conductivity, and absorption coefficients are obtained form dielectric function. Imaginary part of the dielectric functions shows that compounds are optically metallic and become transparent above 17 and 13 eV, respectively. It is also observed that compounds are more active in the infrared region.     

New Heusler Compounds Cr2YSb (Y=Fe, Co and Ni): Magnetic and Electronic Properties

The electronic and magnetic properties of the Cr₂YSb (Y=Co, Fe, and Ni) Heusler alloys with both CuHg₂Ti-type and AlCu₂Mn-type structures have been investigated using first-principles calculations based on density functional theory (DFT). Two nearly half-metallic ferrimagnets (HMFs), Cr₂CoSb, and Cr₂FeSb in CuHg₂Ti-type structure, are predicted. The energy gap lies in the minority spin band for both alloys. The calculated total spin magnetic moments are 2μ _B and 1μ _B per unit cell for Cr₂CoSb and Cr₂FeSb alloys, respectively, which are in good agreement with the Slater–Pauling relation. For these alloys, the magnetic moments of Y and Cr(B) are antiparallel to that of Cr(A) and all of these moments increase with increasing lattice constant. It was also found that the half-metallic properties of Cr₂CoSb and Cr₂FeSb are unaffected to the lattice distortion and the half-metallicity can be obtained within the wide range of 5.52–6.07 Å and 5.96–6.16 Å for Cr₂CoSb and Cr₂FeSb alloys, respectively.     

First-Principles Study of Structural,Electronic, Magnetic and Half-Metallic Properties of the Heusler Alloys Ti<Subscript>2</Subscript>ZAl (Z = Co,Fe, Mn)

Using the first-principles calculations based on density functional theory within the generalized gradient approximation (GGA), we investigate the structural, electronic and magnetic properties of the Ti₂ZAl (Z = Co, Fe, Mn) alloys with the CuHg₂Ti-type structure. The optimized equilibrium lattice constants were found to be 6.08 Å for Ti₂CoAl, 6.07 Å for Ti₂FeAl and 6.16 Å for Ti₂MnAl. The Ti₂ZAl (Z = Co, Fe, Mn) alloys are found to be half-metallic ferromagnets. The total magnetic moment of Ti₂ZAl (Z = Co, Fe, Mn) is 2, 1 and 0 µ _B, respectively, which is in agreement with the Slater–Pauling rule M _tot=Z _tot- 18. The Ti₂ZAl (Z = Co, Fe, Mn) have a band gap of 0.64745, 0.57795 and 0.39327 eV, respectively.     

A First Principle Study of Co2CrZ (Z=In, Sn, Sb) Based on FP-LAPW Method

The structural and electronic properties of Heusler alloys Co₂CrZ (Z=In, Sn, Sb) have been studied using the generalized gradient approximation (GGA) and local spin density approximation (LSDA), respectively. Among the systems under investigation, Co₂CrSb gives 100 % spin polarization at E _F . Co₂CrSb is the most stable Half-Metallic Ferromagnets (HMFs) with an energy gap 0.25 eV at the Fermi level in the spin-down channel. We have also found that the increase in the total magnetic moment as Z goes from In to Sb. The calculated density of states (DOS) and band structures shows the half-metallic ferromagnets (HMF) character of Co₂CrSb.     

First-Principle Study of Half-Metallic Ferrimagnet Behavior in Titanium-Based Heusler Alloys Ti<Subscript>2</Subscript>FeZ (Z = Al,Ga, and In)

Using density functional theory with the full-potential linearized augmented plane-wave method (FP-LAPW), we have study the structural, electronic, and magnetic properties of Ti₂FeZ (Z = Al, Ga, and In) alloys with Hg₂CuTi-type structure. The magnetic stabilities reveal that all our compounds exhibit ferrimagnetic (FiM) behaviors. The electronic structure report the existence of a gap energy equal to 0.56, 0.60, and 0.64 eV for Ti₂FeAl, Ti₂FeGa, and Ti₂FeIn, respectively, in the spin-down state and divulge metallic intersections at the Fermi level for the spin-up state. These results indicate that our compounds have a half-metallic (HM) nature. In addition to this, the total magnetic moments are in agreement with the obtained one by the Slater-Pauling rule (M _tot = Z _tot ? 18), which indicates the 100% spin polarization for these compounds.     

Heusler合金Co2MnAl1-xGex的电子结构、磁性和半金属性

基于密度泛函理论(DFT),使用广义梯度近似(GGA)和局域密度近似(LDA)研究了Heusler合金Co2MnAl1-xGex(x=0、0.25、0.5、0.75、1)的磁性和电子结构。随着掺杂浓度x的增加,合金的晶格常数和磁矩都线性增加,分别很好地满足Vegard和S-P规律。对于整个合金系列,随x的增加,自旋向下带带隙宽度略有减少,费米面向高能移动。由于Co2MnAl0.5Ge0.5合金的费米面恰好居于其自旋向下带带隙中部,此时合金具有最好的半金属稳定性,预期在磁隧道结器件中能实现高的自旋极化率。     

Theoretical Investigations of Properties of New Half-Heusler Compounds NiFeZ (Z = Si,Ge)

The half-Heusler alloys NiFeZ (Z = Si, Ge) are investigated theoretically in the general framework of Density Functional Theory (DFT). We have calculated structural, mechanical, elastic, electronic, magnetic, and optical properties using WIEN2k simulation package. To incorporate the electronic exchange-correlation energy we have used the GGA+U approximation. Both the compounds are found structurally stable, however, elastic properties show that NiFeSi is ductile while NiFeGe is brittle. Electronically, the compounds are found to be half-metals with small band gaps in the spin-down channels whereas spin-up channels are conducting. The total magnetic moments for both the compounds are ≈ 2μ _B. Optical properties including dielectric function, refractive index, extinction coefficient, reflectivity, conductivity, and absorption coefficient are also calculated and analyzed.     

Magnetic transformation of Mn from anti-ferromagnetism to ferromagnetism in FeCoNiZMn_x(Z=Si,Al,Sn,Ge)high entropy alloys

We design high entropy alloys(HEAs) with different induction elements(Si/Al/Sn).In order to keep the crystal structure invariant and to investigate how the increment in saturation magnetization(Ms)is caused only by the change of electron spin state,each set of HEAs contains a different amount of Mn.Synergistic effects among induction elements that induce the magnetic transformation of Mn from anti-ferromagnetism to ferromagnetism are found.Ms of added Mn reduces when a particular induction element(Si_0.4/Al_0.4/Sn_0.4) exists,while a larger increment of Ms appears when two induction elements coexist,Si_0.4Al_0.4(25.79 emu/g) and Sn_0.4Al_0.4(15.43 emu/g).This is reflected in the microcosmic magnetic structure for the emergence of closed domains due to large demagnetization energy,which is confirmed by the Lorentz transmission electron microscope(LTEM) data.The calculated magnetic moments and the exchange integral constants from density functional theory based on the Exact Muffin-Tin Orbits fo rmalism reveal that the magnetic state and the strength of fe rromagnetic and anti-ferromagnetic coupling determine the variation of Ms in different chemical environments.The difference in energy levels of coexisting multiple induction elements also leads to a larger increment of Ms,Si_0.4Al_0.4Sn_0.4(29.78 emu/g),and Si_0.4Al_0.4Ge_0.4Sn_0.4(31.00 emu/g).     

四元Heusler合金Co2[Mn,Fe]Gel-xGax的晶体结构、半金属稳定性和磁性

基于密度泛函理论的第一性原理研究了四元Heusler合金Co2MnGe1-xGar和Co2FeGe1-xGax的晶体结构、半金属稳定性和磁性,发现随着掺入Ga比例x的改变,其晶格常数遵循Vigard原理.对于Co2 MnGal-x Gex系列的合金,其原胞磁矩很好地符合SP(Slater-Pauling)值和实验值;而对于Co2 MnGe1-xGax系列合金,其原胞磁矩虽然与实验值一致,但却随x的减小而逐渐偏离SP值.态密度显示,Co2 MnGe1-xGax系列合金在x=0～0.75的掺杂比例内都有0.4～0.6eV的自旋向下带带隙宽度,而Co2 FeGe1-xGax虽然在费米面附近也存在较高的自旋极化,但几乎不存在显著的自旋向下带带隙.此外,四元合金Co2 MnGe0.75 Ga0.25的费米面居于最小自旋带隙的中部,将具有较好的半金属稳定性.     

Effect of Ga on Magnetic and Microstructural Properties of Nd-Fe-Co-B Alloys

1.IntroductionIn this work Ga and Co were added inthe Nd-Fe-B alloys to increase the Curietemperature and improve the temperaturedependence.The improvement of alloy per-formance and the mechanism of coercivitywith the additions of Ga and Co elementsare reported.The Curie temperature of the     

The Electronic and Magnetic Properties and the Topological Phase Graphene Sheet with Fe,Co, Si,and Ge Impurities

The structural, electronic, and magnetic properties of pure graphene sheet and graphene sheet with Fe, Co, Si, and Ge impurities are investigated. The calculated results are done within density functional theory in the presence of spin-orbit coupling using the generalized gradient approximation. Electron density of states, band order, electron charge distribution, magnetic moment of these sheets, and the effect of pressure on the band order of graphene sheet with Fe impurity are investigated.     

利用第一性原理研究Ge:Si电子结构与光学性质

采用基于密度泛函理论的平面渡超软赝势方法和广义梯度近似,计算了掺杂Ge前后单晶Si中Si-Ge键的布居值、键长以及能带结构和态密度.计算结果表明,Ge掺杂后体系晶格常数发生变化,Ge-Si键变长,布居值及带隙宽度减小.还进一步研究了掺杂Ge后的光学性质,掺杂后静态介电常数值与纯Si相比有所增大,且吸收带宽变窄、吸收带边明显红移,并对这些掺杂诱导的材料物性变化进行了解释.     

Ce2(CO,Ga)17化合物的结构与磁性

用三弧Czochralski法和真空电弧熔炼法制备了Ce