Descriptor-based crystal structure prediction of magnetic transition metals: Orbital-spin occupancy rule
AIP ADVANCES(2018)
摘要
Prediction of structural phase of transition metal composites is highly required because the electronic and magnetic properties are deeply related to the crystal structures. The d-orbital occupancy has been suggested as a simple descriptor to predict the structural phase of transition metal composition in nonmagnetic ground state. In this work, we suggest new rule, orbital-spin occupancy rule with new descriptor n(d)-sigma(d) (sigma(d) is spin moment.) to predict stable crystal structure, which should be generally applied to nonmagnetic as well as magnetic system. Using first-principles calculation, we show that all 3d, 4d, and 5d transition metals follow this rule. Also, we confirm that structural phase can be controlled by changing n(d)-sigma(d) with pressure and electron doping. We suggest that orbital-spin occupancy rule should be widely applied to the prediction of various transition metal composites. (C) 2018 Author(s).
更多查看译文
关键词
crystal structure prediction,magnetic transition metals,crystal structure,descriptor-based,orbital-spin
AI 理解论文
溯源树
样例
生成溯源树,研究论文发展脉络
Chat Paper
正在生成论文摘要