A Study of the Electronic Structure and Elastic Properties for m-ZrO_2 and α-Bi_2O_3 Based on First-Principles Calculations under Ambient Pressure

摘要

An investigation on the energy band structures, density of states, elastic coefficients and Debye temperature of monoclinic ZrO_2 and monoclinic Bi_2O_3 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-ZrO_2 and α-Bi_2O_3 are separately indirect and direct band gap semiconductors materials. The band gap for m-ZrO_2 and α-Bi_2O_3 are 3.67 eV and 2.05 eV respectively. The calculated results of elastic coefficients indicate that the monoclinic structures of ZrO_2 and Bi_2O_3 are mechanically stable at ambient pressure. Moreover, the Debye temperature of m-ZrO_2 and α-Bi_2O_3 are 385 and 392K.