论文标题
高压诱导的磁相转换半金属$ \ textbf {kbeo} _ \ textbf {3} $ perovskite
High-pressure induced magnetic phase transition in half-metallic $\textbf{KBeO}_\textbf{3}$ perovskite
论文作者
论文摘要
在本文中，我们介绍了Perovskite Kbeo $ _3 $的结构，机械，电磁和热力学特性的研究。计算是通过使用广义梯度近似基于密度功能理论的WIER2K代码中实现的全部电势增强平面波法进行的。计算的形成能和弹性常数表示Kbeo $ _3 $的合成性和机械稳定性。此外，我们的结果表明，后者是半金属材料，半金属间隙为0.67 eV，整数磁矩为3 $μ__ {\ text {b}} $每个单位单元单元。此外，KBEO $ _3 $在压力下保持半金属特征，达到约97 GPA，对应于从铁磁到非磁性状态的预测磁相过渡压力。使用准谐波的Debye模型分析体积比$ v/v_ {0} $，散装模量，热容量，热膨胀和Debye温度。
In this paper, we present the study of the structural, mechanical, magneto-electronic and thermodynamic properties of the perovskite KBeO$_3$. The calculations were performed by the full potential augmented plane wave method, implemented in the WIEN2k code which is based on density functional theory, using generalized gradient approximation. The computed formation energy and elastic constants indicate the synthesizability and mechanical stability of KBeO$_3$. Moreover, our results showed that the latter is a half-metallic material with half-metallic gap of 0.67 eV and an integer magnetic moment of 3$μ_{\text{B}}$ per unit cell. In addition, KBeO$_3$ maintains the half-metallic character under the pressure up to about 97 GPa corresponding to the predicted magnetic-phase transition pressure from ferromagnetic to non-magnetic state. The volume ratio $V/V_{0}$, bulk modulus, heat capacity, thermal expansion and the Debye temperature are analyzed using the quasi-harmonic Debye model.
