Investigation of the stability, electronic structure, and magnetic properties of Sc2VZ (Z = Ge, Si) Heusler alloys: First-principles calculations

Arash Yari; Mahboubeh Yeganeh; Firouzeh Motamad Dezfuli; Arash Boochani

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Investigation of the stability, electronic structure, and magnetic properties of Sc2VZ (Z = Ge, Si) Heusler alloys: First-principles calculations

机译：SC2VZ（Z = GE，Si）Heusler合金的稳定性，电子结构和磁性的研究：第一原理计算

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In this work, the thermodynamical, dynamical, and mechanical stability of the XA-type structure of the Sc_2VZ (Z = Ge, Si) were investigated by density functional theory. The calculated electronic properties of these alloys by generalized gradient approximation, revealed the half-metallic characteristic having the bandgap of 0.64 eV and 0.77 eV in the spin-up band of Sc_2VGe and Sc_2VSi, respectively, whereas the metallic behavior was observed in their spin-down band. The details of the magnetic properties were studied by X-ray absorption spectroscopy and X-ray magnetic circular dichroism which showed the ferrimagnetic coupling between the transition metals in these structures.

机译：在这项工作中，通过密度函数理论研究了SC_2VZ（Z = Ge，Si）的Xa型结构的热力学，动态和机械稳定性。通过广义梯度近似计算这些合金的电子性质，揭示了在SC_2VGE和SC_2VSI的旋转条带中具有0.64eV和0.77eV的带隙的半金属特性，而在其旋转中观察到金属行为腰带。通过X射线吸收光谱和X射线磁性圆形二色性研究了磁性的细节，X射线磁性圆形二中间显示这些结构中的过渡金属之间的铁磁性耦合。

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来源
《Materials Science and Engineering》 |2021年第5期|115096.1-115096.13|共13页
作者
Arash Yari; Mahboubeh Yeganeh; Firouzeh Motamad Dezfuli; Arash Boochani;
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作者单位

Department of Physics Kermanshah Branch Islamic Azad University Kermanshah Iran;

School of Natural Science Kosar University of Bojnord Bojnord Iran;

Department of Physics Dezful Branch Islamic Azad University Dezfid Iran;

Department of Physics Kermanshah Branch Islamic Azad University Kermanshah Iran;

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正文语种 eng
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关键词
Sc_2VZ(Z=Ge, Si); Stability; Electronic and magnetic properties; XAS; XMCD;

机译：sc_2vz（z = ge;si）;稳定;电子和磁性;XAS;XMCD.;

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Investigation of the stability, electronic structure, and magnetic properties of Sc2VZ (Z = Ge, Si) Heusler alloys: First-principles calculations

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