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晶格各向同性应变对闪锌矿结构CrS和CrSe的半金属性和磁性的影响
Influence of lattice uniform strain on half-metallicity and magnetism of zinc-blende CrS and CrSe
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摘要: 采用基于密度泛函理论的全势能线性缀加平面波方法,对闪锌矿结构CrS和CrSe的电子结构进行自旋极化计算.闪锌矿相CrS和CrSe处于平衡晶格常数时为半金属性,它们的分子自旋磁矩都为4.00μB.使晶体相对于平衡晶格在±10%的范围内发生各向同性应变,并计算闪锌矿相CrS和CrSe的电子结构.计算结果表明,闪锌矿相CrS和CrSe相对于平衡晶格的各向同性应变分别为-1%—10%和-4%—10%时仍然保持半金属铁磁性,并且分子总磁矩都稳定于4.00μB.Abstract: Using the full-potential linearized augmented plane wave method based on the density functional theory,spin-polarized calculations of electronic structure for the zinc-blende CrS and CrSe are performed.Zinc-blende CrS and CrSe at their respective equilibrium lattice constants are half-metallic with the same total magnetic moment of 4.00μB.The electronic structures of zinc-blende CrS and CrSe are calculated under uniform strains from-10% to ＋10% relative to the equilibrium lattice constant.The calculated results indicate that zinc-blende CrS and CrSe can maintain half-metallic ferromagnetism and keep the same total magnetic moment of 4.00μB from-1% to 10% and from-4% to 10% uniform strain,respectively.
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