First principles study of AlBi

Using the first principles method of the full potential linear augmented plane waves (FPLAPW), the structural and the electronic properties of AlBi are investigated. It is found that this compound has a small and direct semiconducting gap at ΓΓ. Through the quasi-harmonic Debye model, in which the phononic effects are considered, the dependences of the volume, the bulk modulus, the variation of the thermal expansion αα, as well as the Debye temperature θDθD and the heat capacity CvCv are successfully obtained in the whole range from 0 to 30 GPa and temperature range from 0 to 1200 K.