In this paper, structural, electronic, thermal and thermoelectric properties of \(\hbox {Al}_{\mathrm {0.75}}\hbox {B}_{\mathrm {0.25}}\)As under 0, 2, 4 and 6 GPa pressure have been investigated based on density functional theory. Values of band gaps under 4 and 6 GPa pressure have been increased. The values of group velocity have been increased with increment in pressures from 0 GPa, too. The value of band gap at 0 GPa using the GGA(PBE) exchange-correlation potential and the mBJ method are close to each other. It is due to the good muffin-tin radius selection for atoms of the compound. Thermal properties have been investigated by calculating the heat capacity at constant volume (phonon and electronic contributions) and Debye temperature. Heat capacity at constant volume has been reduced and Debye temperature increased in comparison with AlAs. In Seebeck coefficient charge carriers are holes. Electrical conductivity in most of temperatures and electronic thermal conductivity in all the temperatures show increment with the increase in temperature and pressure.

本文介绍了\(\hbox {Al}_{\mathrm {0.75}}\hbox {B}_{\mathrm {0.25}}\)已经基于密度泛函理论研究了在 0、2、4 和 6 GPa 压力下。增加了 4 和 6 GPa 压力下的带隙值。群速度的值也随着压力从 0 GPa 的增加而增加。使用 GGA(PBE) 交换相关势和 mBJ 方法在 0 GPa 处的带隙值彼此接近。这是由于化合物原子的松饼锡半径选择良好。通过计算恒定体积下的热容量（声子和电子贡献）和德拜温度来研究热性能。与 AlAs 相比，恒定体积下的热容量降低，德拜温度升高。在塞贝克系数中，电荷载流子是空穴。