Abstract The structural, magnetic, electronic, and elastic properties of magnetic semiconductors RbLnSe2 (Ln = Ce, Pr, Nd and Gd) are elucidated using density functional theory (DFT) using both large and small core pseudopotentials for the lanthanide atoms. Magnetic ordering is investigated using spin-polarized calculations, and the higher stability of ferromagnetic configuration is predicted. It is found that the splitting of 4f-Ln states drives the ferromagnetic character of these materials and that the total and partial magnetic moments increase with the energy band gap. The RbLnSe2 compounds are found to be semiconductors with two spin band gap channels (Eg1 and Eg2) in both spin directions. The band gaps of RbNdSe2 and RbGdSe2 suggest their possible usefulness in photoresponse applications. The mechanical stabilities and elastic properties of RbLnSe2 were calculated for the single and poly-crystals and reinforce the suggestion of their potential photoresponse and spintronic technological applications.

中文翻译：

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RbLnSe2 (Ln = Ce、Pr、Nd、Gd) 的磁性半导体特性：密度泛函研究

摘要 利用密度泛函理论 (DFT)，利用镧系元素原子的大小核赝势，阐明了磁性半导体 RbLnSe2（Ln = Ce、Pr、Nd 和 Gd）的结构、磁性、电子和弹性特性。使用自旋极化计算研究磁排序，并预测铁磁配置的更高稳定性。发现 4f-Ln 态的分裂驱动了这些材料的铁磁特性，并且总磁矩和部分磁矩随着能带隙的增加而增加。发现 RbLnSe2 化合物是在两个自旋方向上具有两个自旋带隙通道（Eg1 和 Eg2）的半导体。RbNdSe2 和 RbGdSe2 的带隙表明它们在光响应应用中可能有用。