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Electronic structure, effective masses, mechanical and thermo‐acoustic properties of cubic HfO 2 under pressure
Author(s) -
Liu QiJun,
Liu ZhengTang,
Feng LiPing,
Xu Bing
Publication year - 2011
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.201046182
Subject(s) - pseudopotential , debye model , density functional theory , hydrostatic pressure , bulk modulus , cubic crystal system , condensed matter physics , ground state , materials science , anisotropy , effective mass (spring–mass system) , shear modulus , valence (chemistry) , plane wave , hydrostatic equilibrium , thermodynamics , electronic structure , chemistry , atomic physics , computational chemistry , physics , classical mechanics , composite material , optics , quantum mechanics , organic chemistry
Electronic structure, effective masses, mechanical and thermo‐acoustic properties of cubic HfO 2 at applied hydrostatic pressure up to 50 GPa have been investigated using the plane‐wave ultrasoft pseudopotential technique based on the first‐principles density‐functional theory (DFT). The calculated ground‐state properties are in good agreement with previous data, and the band gaps increase versus pressure. The valence‐ and conduction‐band effective masses for the first time have been theoretically predicted under different pressures, and the calculated carrier effective masses are shown to be anisotropic. The three independent elastic constants C 11 , C 12 and C 44 for cubic HfO 2 have been calculated at zero pressure and high pressure. Using the Voigt, Reuss and Hill theory, the bulk, shear and Young's moduli and Poisson coefficients have been obtained at the applied pressure. From the obtained elastic constants, the acoustic velocity and Debye temperature ${\Theta }_{{\rm D}} $ have been estimated versus pressure. The results obtained at 0 GPa are consistent with the previous data.