A Study of the Electronic Structure and Elastic Properties for m-ZrO2 and -Bi2O3 Based on First-Principles Calculations under Ambient Pressure

Abstract

Abstract. An investigation on the energy band structures, density of states, elastic coefficients and Debye temperature of monoclinic ZrO2 and monoclinic Bi2O3 at ambient pressure was investigated via first-principles calculations based on density functional theory (DFT). The calculation results from the energy band structures and density of states show that both of m-ZrO2 and a-Bi2O3 are separately indirect and direct band gap semiconductors materials. The band gap for m-ZrO2 and a-Bi2O3 are 3.67 eV and 2.05 eV respectively. The calculated results of elastic coefficients indicate that the monoclinic structures of ZrO2 and Bi2O3 are mechanically stable at ambient pressure. Moreover, the Debye temperature of m-ZrO2 and a-Bi2O3 are 385 and 392K.