ABSTRACT

In the present study, the structural, electronic, magnetic and thermo electric (TE) properties of $C{r}_{1-x}A{l}_{x}P(0\le x\le 1$) have been performed using first principle calculations based on the density functional theory (DFT) and BoltzTraP code. The obtained results show that $CrP$ is ferromagnetic with a lattice constant of 5.41 Å and the magnetic moment of $Cr$ equal 3µ_B. Density of states (DOS) of $C{r}_{1-x}A{l}_{x}P$ show a metallic behavior for $x=0$, half metallic for $x=0.25,0.5\mathrm{a}\mathrm{n}\mathrm{d}0.75$, and semiconductor for $x=1$. The TE properties such as Seebeck coefficient, electrical conductivity, electronic thermal conductivity, power factor, figure of merit and electronic specific heat are calculated. Negative values of Seebeck coefficient indicate that $C{r}_{1-x}A{l}_{x}P$ are n-type carriers. The obtained results show that doping of $CrP$ with $Al$ has a great influence on the thermoelectric properties.

摘要

在本研究中，结构、电子、磁和热电 (TE) 特性 $C{r}_{1-X}\mathrm{一种}{升}_X磷(0\le X\le 1$)是使用基于密度泛函理论 (DFT) 和 BoltzTraP 代码的第一原理计算进行的。得到的结果表明$Cr磷$ 是铁磁性的，晶格常数为 5.41 Å，磁矩为 $Cr$等于 3µ _B。状态密度 (DOS)$C{r}_{1-X}\mathrm{一种}{升}_X磷$ 显示金属行为 $X=0$, 半金属 $X=0.25,0.5\mathrm{一种}\mathrm{n}\mathrm{d}0.75$, 和半导体 $X=1$. 计算 TE 属性，例如塞贝克系数、电导率、电子热导率、功率因数、品质因数和电子比热。塞贝克系数的负值表明$C{r}_{1-X}\mathrm{一种}{升}_X磷$是 n 型载流子。所得结果表明，掺杂$Cr磷$ 和 $\mathrm{一种}升$ 对热电性能有很大影响。