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

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