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首页> 外文期刊>Journal of Physics. Condensed Matter >Structural and electronic structure properties of FeSi: the driving force behind the stability of the B20 phase
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Structural and electronic structure properties of FeSi: the driving force behind the stability of the B20 phase

机译：FeSi的结构和电子结构特性：B20相稳定性背后的驱动力

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摘要

We present the results of a first-principles pseudopotential plane-wave study for the structural properties of the epsilon -FeSi (B20), NaCl (B1) and CsCl (B2) structures of FeSi. The calculations were performed using the local density and the generalized gradient approximations (LDA and GGA), for the exchange-correlation potential. The electronic structures of the B1 and B2 phases have been similarly investigated. These calculations have enabled us to identity the driving force behind the crystallization of FeSi in the B20 phase. Both the B1 and B2 phases are found to be semimetallic, with the Fermi energy lying in a pseudo-band-gap. The B20 structure is predicted to become unstable with respect to the B2 phase at a moderate pressure, of 13.5 and 10.9 GPa according to the GGA and LDA calculations, respectively. [References: 26]
机译：我们提出了关于FeSi的ε-FeSi（B20），NaCl（B1）和CsCl（B2）结构的第一性原理准势平面波研究的结果。对于交换相关电位，使用局部密度和广义梯度近似（LDA和GGA）进行计算。已经类似地研究了B1和B2相的电子结构。这些计算使我们能够确定B20相中FeSi结晶背后的驱动力。发现B1和B2相均为半金属，费米能量位于伪带隙中。根据GGA和LDA计算，预计B20结构在中等压力（分别为13.5 GPa和10.9 GPa）下相对于B2相变得不稳定。 [参考：26]

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