Abstract We report on the calculation of the structural, electronic, magnetic and half-metal properties of the rocksalt CsTe compound using the first principles method which is based on density functional theory. Although this compound does not possess any transitional metal in its formula, it is found to carry the half-metallic ferromagnetic property at bulk as well as the surfaces. The energy gap is equal to 3.32 eV at the equilibrium lattice constant of 7.7 A. The formation energy is calculated to be -2.91 eV which reveals that this compound is stable. All the above-mentioned properties with the remarkable features open up the possible employment of the investigated material in several applications related to spintronics.

中文翻译：

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CsTe及其表面半金属性块状岩盐结构的第一性原理研究

摘要 我们报告了使用基于密度泛函理论的第一性原理方法计算岩盐 CsTe 化合物的结构、电子、磁性和半金属性质。尽管该化合物在其分子式中不具有任何过渡金属，但发现它在整体和表面都具有半金属铁磁性。在 7.7 A 的平衡晶格常数下，能隙等于 3.32 eV。计算形成的能量为 -2.91 eV，这表明该化合物是稳定的。具有显着特征的所有上述特性开辟了所研究材料在与自旋电子学相关的若干应用中的可能应用。