First-principles calculations of electronic, acoustic and anharmonic properties of Mn(2)RuZ (Z = Si and Ge) Heusler compounds
First-principles calculations of electronic, acoustic and anharmonic properties of Mn(2)RuZ (Z = Si and Ge) Heusler compounds
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Mn(2)RuZ（Z = Si 和 Ge）Heusler 化合物的电子、声学和非谐波性质的第一性原理计算
DOI：
10.1016/j.jmmm.2018.03.037
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发表时间：
2018
影响因子：
2.7
通讯作者：
Wen YF
中科院分区：
文献类型：
--
作者：
Jiang Daguo;Ye Yuanxiu;Liu Huifa;Gou Qingdong;Wu Donglan;Wen Yufeng;Jiang Daguo;Ye Yuanxiu;Liu Huifa;Gou Qingdong;Wu Donglan;Wen Yufeng;Wen Yufeng;Liu Lili;Wen YF
采用第一性原理结合均匀形变理论对Mn2RuZ（Z = Si和Ge）Heusler化合物的电子、声学和非谐性质进行了系统的研究.计算的晶格常数，电子，磁性和弹性性质被发现与现有的实验和理论值一致。基于所获得的弹性性质，声速，德拜温度和热导率计算的两种化合物。它们的声速和热导率被发现表现出各向异性的行为。Mn_2RuSi由于其较低的密度和较大的二阶弹性常数而具有较大的声速、较高的德拜和热导率。得到了二阶弹性常数的压力导数、长波长声波模式的模式Grüneisen常数和非线性超声参数。对这些材料的声学和非谐性质的预测有助于今后对相关材料的进一步研究。
The electronic, acoustic and anharmonic properties of Mn2RuZ (Z = Si and Ge) Heusler compounds were systematically studied by first-principles calculations combined with homogeneous deformation theory. The calculated lattice constants, electronic, magnetic and elastic properties were found to agree with the available experimental and theoretical values. Based on the obtained elastic properties, the acoustic velocities, Debye temperatures and thermal conductivities were calculated for both compounds. Their acoustic velocities and thermal conductivities were found to exhibit anisotropic behavior. Mn2RuSi has larger acoustic velocities, higher Debye and thermal conductivities for its lower density and larger second-order elastic constants. The pressure derivatives of second-order elastic constants, mode Grüneisen constants of long-wavelength acoustic modes, and nonlinear ultrasonic parameters were also obtained. The predictions on the acoustic and anharmonic properties are useful for further study of the related materials in the near future.