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Ab initio localized basis set study of structural parameters and elastic properties of HfO2 polymorphs.
Caravaca, M A; Casali, R A.
Afiliação
  • Caravaca MA; Facultad de Ingenieria, Universidad Nacional del Nordeste, Avenida Las Heras 727, 3500-Resistencia, Argentina.
J Phys Condens Matter ; 17(37): 5795-5811, 2005 Sep 21.
Article em En | MEDLINE | ID: mdl-32397049
The SIESTA approach based on pseudopotentials and a localized basis set is used to calculate the electronic, elastic and equilibrium properties of P 21/c, Pbca, Pnma, Fm3m, P42nmc and Pa3 phases of HfO2. Using separable Troullier-Martins norm-conserving pseudopotentials which include partial core corrections for Hf, we tested important physical properties as a function of the basis set size, grid size and cut-off ratio of the pseudo-atomic orbitals (PAOs). We found that calculations in this oxide with the LDA approach and using a minimal basis set (simple zeta, SZ) improve calculated phase transition pressures with respect to the double-zeta basis set and LDA (DZ-LDA), and show similar accuracy to that determined with the PPPW and GGA approach. Still, the equilibrium volumes and structural properties calculated with SZ-LDA compare better with experiments than the GGA approach. The bandgaps and elastic and structural properties calculated with DZ-LDA are accurate in agreement with previous state of the art ab initio calculations and experimental evidence and cannot be improved with a polarized basis set. These calculated properties show low sensitivity to the PAO localization parameter range between 40 and 100 meV. However, this is not true for the relative energy, which improves upon decrease of the mentioned parameter. We found a non-linear behaviour in the lattice parameters with pressure in the P 21/c phase, showing a discontinuity of the derivative of the a lattice parameter with respect to external pressure, as found in experiments. The common enthalpy values calculated with the minimal basis set give pressure transitions of 3.3 and 10.8 GPa for [Formula: see text] and [Formula: see text], respectively, in accordance with different high pressure experimental values.

Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Revista: J Phys Condens Matter Assunto da revista: BIOFISICA Ano de publicação: 2005 Tipo de documento: Article País de afiliação: Argentina País de publicação: Reino Unido

Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Revista: J Phys Condens Matter Assunto da revista: BIOFISICA Ano de publicação: 2005 Tipo de documento: Article País de afiliação: Argentina País de publicação: Reino Unido