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Title: A first principles study of the mechanical, electronic, and vibrational properties of lead oxide

Abstract

The first principles study of the crystal structure, chemical bonds, elastic and mechanical properties, electron energy band structure and density, and normal long-wave vibrations of nine phases of lead monoxide, dioxide, and tetraoxide has been performed under normal and external pressure within the framework of density functional theory (DFT) with the Perdew–Becke–Ernzerhof (PBE) gradient exchange-correlation functional and its hybrid version with a 25-% Hartree–Fock (HF) exchange contribution in the basis of localized atom orbitals. The behavior of physical parameters has been studied using the cold four- and threeparameter equations of state. The parameters of the crystal structures are in satisfactory agreement with experimental data, and elastic constants indicate their mechanical stability and anisotropy in the elastic properties. The elasticity, shear, and Young moduli, hardness, acoustic velocities, and Debye temperature of dioxide on the one hand and monoxide and tetraoxide on the other hand appreciably differ from each other. The difference between electron properties may be explained by the character of hybridization in the upper filled and lower empty energy bands as evident from the density of states. In monoxide, the indirect band gap width decreases with increasing pressure at a rate of 0.16 eV/GPa, and the direct band gap widthmore » increases at a rate of 0.13 eV/GPa. To identify crystalline phases, the frequencies and intensities of long-wave modes active in IR and Raman spectra have been calculated.« less

Authors:
;  [1]
  1. Kemerovo State University (Russian Federation)
Publication Date:
OSTI Identifier:
22771519
Resource Type:
Journal Article
Journal Name:
Physics of the Solid State
Additional Journal Information:
Journal Volume: 59; Journal Issue: 11; Other Information: Copyright (c) 2017 Pleiades Publishing, Ltd.; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 1063-7834
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; ACOUSTICS; ANISOTROPY; ATOMS; CHEMICAL BONDS; COMPUTERIZED SIMULATION; CORRELATIONS; CRYSTAL STRUCTURE; DEBYE TEMPERATURE; DENSITY FUNCTIONAL METHOD; DENSITY OF STATES; ELASTICITY; ELECTRONS; EQUATIONS OF STATE; HARDNESS; LEAD; LEAD OXIDES; RAMAN SPECTRA; STABILITY

Citation Formats

Zhuravlev, Yu. N., E-mail: zhur@kemsu.ru, and Korabel’nikov, D. V. A first principles study of the mechanical, electronic, and vibrational properties of lead oxide. United States: N. p., 2017. Web. doi:10.1134/S106378341711035X.
Zhuravlev, Yu. N., E-mail: zhur@kemsu.ru, & Korabel’nikov, D. V. A first principles study of the mechanical, electronic, and vibrational properties of lead oxide. United States. doi:10.1134/S106378341711035X.
Zhuravlev, Yu. N., E-mail: zhur@kemsu.ru, and Korabel’nikov, D. V. Wed . "A first principles study of the mechanical, electronic, and vibrational properties of lead oxide". United States. doi:10.1134/S106378341711035X.
@article{osti_22771519,
title = {A first principles study of the mechanical, electronic, and vibrational properties of lead oxide},
author = {Zhuravlev, Yu. N., E-mail: zhur@kemsu.ru and Korabel’nikov, D. V.},
abstractNote = {The first principles study of the crystal structure, chemical bonds, elastic and mechanical properties, electron energy band structure and density, and normal long-wave vibrations of nine phases of lead monoxide, dioxide, and tetraoxide has been performed under normal and external pressure within the framework of density functional theory (DFT) with the Perdew–Becke–Ernzerhof (PBE) gradient exchange-correlation functional and its hybrid version with a 25-% Hartree–Fock (HF) exchange contribution in the basis of localized atom orbitals. The behavior of physical parameters has been studied using the cold four- and threeparameter equations of state. The parameters of the crystal structures are in satisfactory agreement with experimental data, and elastic constants indicate their mechanical stability and anisotropy in the elastic properties. The elasticity, shear, and Young moduli, hardness, acoustic velocities, and Debye temperature of dioxide on the one hand and monoxide and tetraoxide on the other hand appreciably differ from each other. The difference between electron properties may be explained by the character of hybridization in the upper filled and lower empty energy bands as evident from the density of states. In monoxide, the indirect band gap width decreases with increasing pressure at a rate of 0.16 eV/GPa, and the direct band gap width increases at a rate of 0.13 eV/GPa. To identify crystalline phases, the frequencies and intensities of long-wave modes active in IR and Raman spectra have been calculated.},
doi = {10.1134/S106378341711035X},
journal = {Physics of the Solid State},
issn = {1063-7834},
number = 11,
volume = 59,
place = {United States},
year = {2017},
month = {11}
}