We present first-principles calculations on the structural, mechanical, electronic, thermodynamic, lattice dynamic and magnetic properties of RbN in the CsCl, rocksalt (Rs) and zinc-blende (ZB) structures centred on spin-polarised density functional theory (DFT). It was established that in all the three structures, ferromagnetic (FM) state is more stable than the non-magnetic (NM) state. The results show that RbN exhibits half-metallic characteristics at the equilibrium lattice parameters and have small energy gaps of 1.205, 1.092 and 1.364 eV for CsCl, Rs and ZB structures respectively. We find that only the CsCl and Rs structures are mechanically, lattice dynamically and thermodynamically stable. Furthermore, the structures exhibit equal integer magnetic moment of 2 $${\mu }_\mathrm{B}$$ μ B approximately.

中文翻译：

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自旋极化 DFT 研究 CsCl、岩盐和闪锌矿结构中 RbN 的结构稳定性和半金属性

我们提出了以自旋极化密度泛函理论 (DFT) 为中心的 CsCl、岩盐 (Rs) 和闪锌矿 (ZB) 结构中 RbN 的结构、机械、电子、热力学、晶格动力学和磁性的第一性原理计算. 已确定在所有三种结构中，铁磁 (FM) 状态比非磁 (NM) 状态更稳定。结果表明，RbN 在平衡晶格参数下表现出半金属特性，CsCl、Rs 和 ZB 结构的能隙分别为 1.205、1.092 和 1.364 eV。我们发现只有 CsCl 和 Rs 结构在机械、晶格动态和热力学上是稳定的。此外，这些结构表现出大约等于 2 $${\mu }_\mathrm{B}$$ μ B 的整数磁矩。