论文标题
相位稳定性，rh $ _2 $ crge $ _ {1-x} $ al $ _x $（$ x = 0 $，$ 0.25 $，$ 0.50 $，0.75 $，$ 0.75 $和$ 1 $）的相位稳定性，电子和磁性的理论研究
Theoretical study of phase stability, electronic and magnetic properties of Rh$_2$CrGe$_{1-x}$Al$_x$ ($x = 0$, $0.25$, $0.50$, $0.75$ and $1$) Heusler alloys by FP-LAPW method
论文作者
论文摘要
使用Wien2k代码中实现的FP-LAPW方法在密度功能理论（DFT）的框架内进行了第一原理计算，以确定Rh $ _2 $ _2 $ _2 $ _2 $ _2 $ _ crge $ _ {1-x x} $ _x $ _x $ _x $（$ x = 0 $ x = 0 $，0.25 $，0.25 $，$ 0.550 $，$ 0.55 $，$ 0.55 $，$ 0.55 $ _2 $ _ crge $ _ {1-x x}的结构稳定性，电子和磁性。结果表明，对于Rh $ _2 $ cral和Rh $ _2 $ crge，Cu $ _2 $ mnal-type结构在平衡量下的hg $ _2 $ cuti-type结构在能量上更稳定。 RH $ _2 $ CRAL和RH $ _2 $ CRGE的计算状态分别显示半金属和几乎一半金属的行为。 Rh $ _2 $ crge $ _ {1-x} $ al $ _x $（$ x = 0.25 $，$ 0.50 $，$ 0.75 $）这些合金显示一个半金属的角色，预计这些化合物是用于自旋应用程序的良好候选者。
First-principle calculations were performed within the framework of the density functional theory (DFT) using FP-LAPW method as implemented in WIEN2k code to determine the structural stability, electronic and magnetic properties of Rh$_2$CrGe$_{1-x}$Al$_x $($x = 0$, $0.25$, $0.50$, $0.75$ and $1$). The results showed that for Rh$_2$CrAl and Rh$_2$CrGe, the Cu$_2$MnAl-type structure is energetically more stable than Hg$_2$CuTi-type structure at the equilibrium volume. The calculated densities of states for Rh$_2$CrAl and Rh$_2$CrGe show half-metallic and nearly half-metallic behavior, respectively. Rh$_2$CrGe$_{1-x}$Al$_x$ ($x = 0.25$, $0.50$, $0.75$) these alloys show a half-metallic character, and these compounds are predicted to be good candidates for spintronic applications.
