Half-metallic ferromagnetism in rocksalt and zinc-blende MS (M=Li, Na and K): A first-principles study
Half-metallic ferromagnetism in rocksalt and zinc-blende MS (M=Li, Na and K): A first-principles study
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岩盐和闪锌矿 MS 中的半金属铁磁性（M=Li、Na 和 K）：第一性原理研究
DOI：
10.1016/j.jmmm.2011.06.003
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发表时间：
2011-11-01
影响因子：
2.7
通讯作者：
Liu, Z. L.
中科院分区：
文献类型：
--
作者：
Gao, G. Y.;Yao, K. L.;Liu, Z. L.
采用第一性原理全势线性缀加平面波方法研究了锌盐和岩盐LiS、NaS和KS的电子结构和磁性。我们发现，所有的化合物，除了岩盐LiS表现出半金属铁磁性的整数磁矩为1.00 μ（B）每个分子式单元。铁磁性是由负离子S的p态自旋极化引起的。总能量计算表明，岩盐相的能量低于锌-丙酮。对于LiS、NaS和KS，每分子式单位的总能量差分别为约0.38、0.36和0.32 eV。结果表明，岩盐NaS和KS的半金属带隙分别为0.22和0.41 eV，锌掺杂LiS、NaS和KS的半金属带隙分别为0.03、0.46和0.65 eV。我们还发现，半金属是强大的对晶格收缩高达7%和13%的岩盐NaS和KS，分别。虽然岩盐LiS在平衡晶格常数下是金属性的，但当晶格常数大于5.40埃时，它显示出半金属铁磁性。(C)2011爱思唯尔有限公司版权所有。
First-principles full-potential linearized augmented plane-wave method is used to investigate the electronic structure and magnetic properties of hypothetical zinc-blende and rocksalt LiS, NaS and KS. We find that all the compounds except rocksalt LiS exhibit half-metallic ferromagnetism with an integer magnetic moment of 1.00 mu(B) per formula unit. The ferromagnetism results from the spin-polarization of p states of anion S. Total energies calculations indicate the rocksalt phase is lower in energy than the zinc-blende one. The total energy differences are about 0.38, 0.36 and 0.32 eV per formula unit for LiS, NaS and KS, respectively. Meanwhile, it is shown that rocksalt NaS and KS have the half-metallic gaps of 0.22 and 0.41 eV, respectively, and the half-metallic gaps are 0.03, 0.46 and 0.65 eV for zinc-blende LiS, NaS and KS, respectively. We also find the half-metallicity is robust against the lattice contraction up to 7% and 13% for rocksalt NaS and KS, respectively. Although rocksalt LiS is nonmagnetic and metallic at the equilibrium lattice constant, it shows half-metallic ferromagnetism when the lattice constant is larger than 5.40 angstrom. (C) 2011 Elsevier B.V. All rights reserved.