Ni2Mn1-xRexSn 和 NiMn1-xRexSn Heusler 合金的电子结构、磁性、光学和热力学性能 - 从头开始研究,Journal of Alloys and Compounds

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Ni2Mn1-xRexSn 和 NiMn1-xRexSn Heusler 合金的电子结构、磁性、光学和热力学性能 - 从头开始研究
Journal of Alloys and Compounds ( IF 5.8 ) Pub Date : 2019-09-01 , DOI: 10.1016/j.jallcom.2019.06.223
Andrzej Jezierski

摘要高通量材料建模是寻找新 Heusler 化合物的有用工具。在这项工作中，报告了新型 Ni 2 Mn 1-x Re x Sn 和 NiMn 1-x Re x Sn Heusler 合金的电子、磁性、光学和热力学性能。Ab-initio 计算基于局部密度近似，包括广义梯度近似（GGA 和 GGA + U）。通过FPLO、VASP、SPR KKR-CPA和Gibbs2方法计算能带结构。计算表明，Mn (Re) 的 3d (5d) 状态之间的 Γ 点存在间接间隙（0.8–1.7eV (GGA) 和 1.4–2.4 eV (GGA + U)）。间接差距的价值取决于系统。Re 取代 Mn 导致晶胞体积的增加和能带结构的改变。Ni 2 Mn 1-x Re x Sn 和NiMn 1-x Re x Sn 的总磁矩随着Re成分的增加而减小。Ni 2 ReSn 中的四方畸变导致 c/a = 1 处的总能量最小，磁矩随着 c/a 的增加而增加。Ni 2 MnSn、NiMnSn、Ni 2 ReSn 和NiReSn 在晶胞两侧有真空的模型中的电子和磁性能与体材料不同。在真空模型中，分别在 Ni 2 ReSn (NiReSn) 的少数自旋带中观察到间隙 0.252(0.176) eV，并且在费米能量 P(EF ) = 1 处观察到自旋极化。Ni 2 MnSn、NiMnSn、Ni 2 ReSn 和NiReSn 在晶胞两侧有真空的模型中的电子和磁性能与体材料不同。在真空模型中，分别在 Ni 2 ReSn (NiReSn) 的少数自旋带中观察到间隙 0.252(0.176) eV，并且在费米能量 P(EF ) = 1 处观察到自旋极化。Ni 2 MnSn、NiMnSn、Ni 2 ReSn 和NiReSn 在晶胞两侧有真空的模型中的电子和磁性能与体材料不同。在真空模型中，分别在 Ni 2 ReSn (NiReSn) 的少数自旋带中观察到间隙 0.252(0.176) eV，并且在费米能量 P(EF ) = 1 处观察到自旋极化。

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Electronic structure, magnetic, optical and thermodynamic properties of Ni2Mn1-xRexSn and NiMn1-xRexSn Heusler alloys – ab-initio study

Abstract The high-throughput material modeling is helpful tools in the search of discovery new Heusler compounds. In this work the electronic, magnetic, optical and thermodynamic properties of new Ni 2 Mn 1-x Re x Sn and NiMn 1-x Re x Sn Heusler alloys are reported. Ab-initio calculations are based on local density approximation including generalized gradient approximation (GGA and GGA + U). The band structures were computing by means of FPLO, VASP, SPR KKR-CPA and Gibbs2 methods. The calculations have shown the indirect gap (0.8–1.7eV (GGA) and 1.4–2.4 eV (GGA + U)) in Γ point between 3d (5d) states of Mn (Re). The value of the indirect gap depended of the system. The substitution of Mn by Re leads to the increase of the volume of the unit cell and the modification of the band structure. The total magnetic moment in Ni 2 Mn 1-x Re x Sn and NiMn 1-x Re x Sn decreases with the increasing of Re composition. The tetragonal distortion in Ni 2 ReSn leads to the minimum of the total energy at c/a = 1 and the magnetic moment increases with the increasing of c/a. The electronic and magnetic properties of Ni 2 MnSn, NiMnSn, Ni 2 ReSn and NiReSn in the model with vacuum on both sides of the unit cell are different from the bulk materials. In the vacuum model the gap 0.252(0.176) eV is observed in minority spin band in Ni 2 ReSn (NiReSn), respectively and the spin polarization at the Fermi energy P(E F ) = 1.

更新日期：2019-09-01

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