Structural, electronic, magnetic, half-metallic, mechanical, and thermodynamic properties of the quaternary Heusler compound FeCrRuSi: A first-principles study.
Structural, electronic, magnetic, half-metallic, mechanical, and thermodynamic properties of the quaternary Heusler compound FeCrRuSi: A first-principles study.
复制标题
DOI：
10.1038/s41598-017-16324-2
复制
发表时间：
2017-11-23
影响因子：
4.6
通讯作者：
Cheng Z
中科院分区：
文献类型：
--
作者：
Wang X;Khachai H;Khenata R;Yuan H;Wang L;Wang W;Bouhemadou A;Hao L;Dai X;Guo R;Liu G;Cheng Z
本文利用密度泛函理论（DFT）和准谐德拜模型（QFD）研究了等原子四元Heusler（EQH）化合物FeCrRuSi的结构、电子、磁性、半金属、力学和热力学性质。我们的研究结果表明，FeCrRuSi是一种半金属材料（HMM），其总磁矩为2.0 μB，符合著名的斯莱特-鲍林规则Mt = Zt − 24。此外，通过Fe，Cr和Ru元素之间可能的d-d杂化的示意图，很好地研究了FeCrRuSi中半金属带隙的起源。在均匀应变下，FeCrRuSi的晶格常数在5.5-5.8 μ m之间变化，在四轴形变下，c/a比在0.96-1.05之间变化，都能保持半金属行为。计算的声子色散，结合能和形成能，和机械性能表明，FeCrRuSi是稳定的EQH结构。重要的是，已经制备了感兴趣的化合物，并发现其以EQH型结构存在，并存在一些B2无序。此外，还计算了热膨胀系数α、热容CV、格林奈森常数γ和德拜温度ΘD等热力学性质。
In this paper, we have investigated the structural, electronic, magnetic, half-metallic, mechanical, and thermodynamic properties of the equiatomic quaternary Heusler (EQH) compound FeCrRuSi using the density functional theory (DFT) and the quasi-harmonic Debye model. Our results reveal that FeCrRuSi is a half-metallic material (HMM) with a total magnetic moment of 2.0 μB in agreement with the well-known Slater-Pauling rule Mt = Zt − 24. Furthermore, the origin of the half-metallic band gap in FeCrRuSi is well studied through a schematic diagram of the possible d-d hybridization between Fe, Cr and Ru elements. The half-metallic behavior of FeCrRuSi can be maintained in a relatively wide range of variations of the lattice constant (5.5–5.8 Å) under uniform strain and the c/a ratio (0.96–1.05) under tetragonal distortion. The calculated phonon dispersion, cohesive and formation energies, and mechanical properties reveal that FeCrRuSi is stable with an EQH structure. Importantly, the compound of interest has been prepared and is found to exist in an EQH type structure with the presence of some B2 disorder. Moreover, the thermodynamic properties, such as the thermal expansion coefficient α, the heat capacity CV, the Grüneisen constant γ, and the Debye temperature ΘD are calculated.
登录
查看更多内容
影响因子：
3.7
作者：
Kresse, G;Furthmuller, J
通讯作者：
Furthmuller, J
影响因子：
3.2
作者：
Bainsla, Lakhan;Suresh, K. G.;Hono, K.
通讯作者：
Hono, K.
影响因子：
3.7
作者：
Enamullah;Venkateswara, Y.;Alam, Aftab
通讯作者：
Alam, Aftab
四元霍斯勒合金NiCoMnGa块体和表面(001)的电子结构和磁性能的理论研究
影响因子：
2.7
作者：
Al-zyadi, Jabbar M. Khalaf;Gao, G. Y.;Yao, Kai-Lun
通讯作者：
Yao, Kai-Lun
影响因子：
3.7
作者：
Alijani, Vajiheh;Ouardi, Siham;Kobayashi, Keisuke
通讯作者：
Kobayashi, Keisuke