论文标题
CE3+基于CE3+的钙化钙化晶体结构的主要物理特性CETMO3 [TM3+ = SC，Ti，V]通过使用LDA，PBE-GGGA和WC-GGGA功能的第一原理计算进行了研究
Main physical characteristics of crystal, magnetic and electronic structures of Ce3+-based perovskites CeTmO3 [Tm3+ = Sc, Ti, V] investigated via the first-principles computational utilizing LDA, PBE-GGA and WC-GGA functionals
论文作者
论文摘要
基于葡萄干的钙钛矿CETMO3 [TM3+ = SC，Ti，V]的主要物理特征，晶体，磁性和电子结构，通过第一原理计算系统地研究了。基于DFT的Perdew-Burke-ernzerh和Wu-Cohen下，具有局部密度近似和广义梯度近似的全电力线性增强平面波。优化的晶体参数表明，化合物的晶体可以在立方结构（空间组PM-3M，第221号）下分类，并且它们获得的晶格常数与可用的实验值非常一致。除[TM3+ = SC]除外，计算出的电子带结构，状态密度（DOS）和电荷密度揭示了CETMO3的金属性质。此外，所有功能都提供了晶体结构的几乎相似的结果，DOSS以及自旋磁矩确认CETMO3是铁磁（FM）金属。
Main physical characteristics, crystal, magnetic and electronic structures, of cerium-based perovskites CeTmO3 [Tm3+ = Sc, Ti, V] are systematically investigated via the first-principles computations. Full-potential linear augmented plane-wave with the local density approximation and generalized gradient approximation, under Perdew-Burke-Ernzerh and Wu-Cohen, based on DFT. The optimized crystal parameters indicate that the crystal of compounds can categorized under cubic structure (space group Pm-3m, no. 221), and their obtained lattice constants in good agreement with the available experimental values. The computed electronic band structures, density of states (DOS) and charge density reveal the metallic nature for CeTmO3, except for [Tm3+ = Sc], exhibits half-metallic characteristics. Besides, all functionals provide nearly similar results of crystal structures, DOSs as well as spin magnetic moments confirm that the CeTmO3 are ferromagnetic (FM) metals.
