Structural, electronic, elastic, and thermodynamic properties of the spin-gapless semiconducting Mn2CoAl inverse Heusler alloy under pressure
Structural, electronic, elastic, and thermodynamic properties of the spin-gapless semiconducting Mn2CoAl inverse Heusler alloy under pressure
复制标题
压力下无自旋间隙半导体Mn2CoAl逆霍斯勒合金的结构、电子、弹性和热力学性质
DOI：
10.1002/pssb.201552389
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发表时间：
2015-12-01
影响因子：
1.6
通讯作者：
Chen, Hong
中科院分区：
文献类型：
--
作者：
Chen, Xiao-Rui;Zhong, Ming-Min;Chen, Hong
利用密度泛函理论（DFT）和准谐波Debye模型研究了压力下无自旋间隙半导体（SGS） Mn2CoAl逆Heusler合金的结构、电子、弹性和热力学性质。计算的平衡晶格参数和SGS行为与实验和其他理论数据一致。只有当外界压力超过约25 GPa时，SGS行为和动态稳定性才会被破坏，这表明在日常实验中，SGS行为在低于25 GPa的压力下是稳健的。在25 GPa范围内，对Mn2CoAl的体积模量B、热膨胀系数alpha、Gruneisen参数gamma、热容C-V和Debye温度Theta(D)等热性能进行了评价。这些热力学性质将在以后的实验中得到参考。[图形]不同压力下Mn2CoAl的声子色散曲线。(C) 2015 WILEY-VCH Verlag GmbH & Co., KGaA, Weinheim
Structural, electronic, elastic, and thermodynamic properties of the spin-gapless semiconducting (SGS) Mn2CoAl inverse Heusler alloy under pressure are investigated by using the density functional theory (DFT) and the quasi-harmonic Debye model. The calculated equilibrium lattice parameter and SGS behavior agree with the experimental and other theoretical data. It is only when the external pressure is beyond about 25 GPa that the SGS behavior and dynamical stability are destroyed, indicating that the SGS behavior is robust against pressure less than 25 GPa in everyday experiments. Furthermore, the thermal properties, including bulk modulus B, thermal expansivity alpha, Gruneisen parameter gamma, heat capacity C-V, and Debye temperature Theta(D) of Mn2CoAl are evaluated up to 25 GPa. These thermodynamic properties will be referenced in the further experiments.[GRAPHICS]The calculated phonon dispersion curves of Mn2CoAl at different pressures. (C) 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim