Electronic and Structural Properties of Li₃AlP₂ and Li₃AlAs₂ from First Principles

Abstract

A detailed analysis of the electronic and structural properties of the filled tetrahedral semiconductors Li₃AlP₂ and Li₃AlAs₂ has been performed, using the full potential linearized augmented plane wave method within the density functional theory. Experimental results about the structural properties, involves the positions of the elements Al and P(As). Since there were not any other efforts about the positions of the Li elements in these compounds, so to our knowledge there was no theoretical study about them till now. In the first step the interactional forces between atoms were minimized. The calculated internal coordinations of atoms agree well with the experimental results. Using these positions we obtained the equilibrium lattice constants, bulk modulus and their pressure derivative. In the second step the electronic properties of Li₃AlP₂ and Li₃AlAs₂ have been studied. The study of total and partial electronic DOS indicate the main contribution of DOS consists of P(As) 3<i>p</i>(4<i>p</i>) and P(As) 3<i>s</i>(4<i>s</i>) states. Our band structure calculation verifies that Li₃AlP₂ is an indirect gap semiconductor with a value of about 2.36 eV between valance band maximum occuring at H point and conduction band minimum occuring at Г point; though the difference between the direct (2.38 eV) and indirect (2.36 eV) is very small. We also found that Li₃AlAs₂ is a direct band gap (1.49 eV) in the center of BZ.