Ab initio Modeling of Elastic and Optical Properties of Sb and Bi Sesquioxides

H Koc,Amirullah M Mamedov,Chingiz G Akhundov,Ekmel Ozbay

doi:10.1088/1742-6596/1045/1/012021

Abstract

First-principle calculations performed the structural, mechanical, electronic, and optical properties of Sb2O3 and Bi2O3 compounds in monoclinic (claudetite and α-Bi2O3) and orthorhombic (valentinite) structures. Local density approximation has been used for modeling exchange-correlation effects. The lattice parameters, bulk modulus, and the first derivate of bulk modulus (to fit to the Murnaghan’s equation of state) of considered compounds have been calculated. The second-order elastic constants have been calculated, and the other related quantities have also been estimated in the present work. The electronic bands structures and the partial densities of states corresponding to the band structures are presented and analyzed. The real and imaginary parts of dielectric functions and energy-loss function are calculated. Our structural estimation and some other results are in agreement with the available experimental and theoretical data.

Highlights

Sb2O3 and Bi2O3, the members of compounds with the general formula A2V B3VI ( A =Bi, Sb, As and B =S, Se, Te), are important semiconductors with wide band gaps intensified recent years [1], due to their attractive physical properties
The equilibrium lattice parameters, the bulk modulus, and its pressure derivative were calculated by means of Murnaghan’s equation of states [21], and the results are shown in Table 1 along with the experimental and theoretical values
In this study, the structural, mechanical, electronic, and optical properties of Sb2O3 and Bi2O3 compounds in valentinite, claudetite, and α-Bi2O3 structures are investigated by using the local density approximation

Summary

Introduction

Sb2O3 and Bi2O3, the members of compounds with the general formula A2V B3VI ( A =Bi, Sb, As and B =S, Se, Te), are important semiconductors with wide band gaps intensified recent years [1], due to their attractive physical properties. Sb2O3 includes three crystalline structures: cubic α-phase (senarmonitite), orthorhombic β-phase (valentinite), and a very recently found new phase (γ-phase). Some detailed works [1, 2, 5, 9,10,11,12,13] have been carried out on the theoretical or experimental works of Sb2O3 and Bi2O3 compounds. Pereira et al [5] investigated experimentally and theoretically under high pressure the Sb2O3 in cubic phase (senarmontite) by means of X-ray diffraction (XRD) and the density-functional theory (DFT). Condurache-Bota et al [1] studied the structural characteristics of Sb2O3 and Bi2O3 by means of X-ray diffraction. Fruth et al [9] analyzed the structural changes of α- Bi2O3 by means of powder X-ray

Methods

Results

Conclusion