具有CsCl结构的RbSe和CsTe化合物的半金属铁磁性：第一性原理研究
Half-metallic ferromagnetism in the RbSe and CsTe compounds with CsCl structure: A first-principles study
摘要：
利用第一性原理计算研究了RbSe和CsTe化合物在CsCl、RS和ZB结构下的电子结构和磁性.结果表明，这两个化合物表现出半金属铁磁性的整数磁矩为1.00 $μ_B$每式在所有的三个结构。总能量计算表明CsCl相比其他两相更稳定。我们详细研究了这两种具有CsCl结构的化合物。这两种化合物的铁磁性主要来自Se（Te）负离子p态的自旋极化。RbSe和CsTe化合物的半金属度可分别保持到晶格常数相对于其平衡晶格压缩2.5%和0.8%。
英文摘要：
We investigate the electronic structures and magnetic properties of RbSe and CsTe compounds in CsCl, RS and ZB structures by using first-principles calculation. It is shown that these two compounds exhibit half-metallic ferromagnetism with an integer magnetic moment of 1.00 $μ_B$ per formula in all the three structures. Total energy calculations indicate the CsCl phase is more stable than the other two phases. We investigate these two compounds with CsCl structure in detail. The ferromagnetism results mainly from the spin-polarization of p states of anion Se (Te) for the two compounds. The half-metallicities of RbSe and CsTe compounds can be preserved up to 2.5\% and 0.8\% compression of lattice constants with respect to their equilibrium lattices, respectively.
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