Premium
Electronic, dielectric, and optical properties of the B phase of niobium pentoxide and tantalum pentoxide by first‐principles calculations
Author(s) -
PérezWalton Santiago,
ValenciaBalvín Camilo,
Dalpian Gustavo M.,
OsorioGuillén Jorge M.
Publication year - 2013
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.201248577
Subject(s) - tantalum pentoxide , niobium pentoxide , hybrid functional , density functional theory , dielectric , refractive index , niobium , materials science , tantalum , pentoxide , phase (matter) , transmittance , condensed matter physics , analytical chemistry (journal) , chemistry , computational chemistry , optoelectronics , vanadium , physics , organic chemistry , metallurgy
We report a theoretical study of the electronic structure and optical properties of the B phase of niobium pentoxide (B‐Nb 2 O 5 ) and tantalum pentoxide (B‐Ta 2 O 5 ) by means of first‐principle calculations. We have used density functional theory along with the revised Perdew–Burke–Ernzerhof (PBEsol) exchange‐correlation functional and the Heyd–Scuseria–Ernzerhof (HSE06) hybrid functional. It has been found that these compounds are indirect wide‐gap semiconductors, the calculated gaps for B‐Nb 2 O 5 (B‐Ta 2 O 5 ) areE g PBEsol = 2.5 ( 3.1 ) andE g HSE06 = 4.1 ( 4.7 ) eV. We have also calculated the frequency‐dependent and static dielectric tensor, the refraction index and the transmittance. The calculated average static dielectric constants of B‐Nb 2 O 5 (B‐Ta 2 O 5 ) are 33.7 (30.9), in good agreement with the available experimental data.