title: Optical properties of LiGaS(2): an ab initio study and spectroscopic ellipsometry measurement.
abstract: Electronic and optical properties of lithium thiogallate crystal, LiGaS(2), have been investigated by both experimental and theoretical methods. The plane-wave pseudopotential method based on DFT theory has been used for band structure calculations. The electronic parameters of Ga 3d orbitals have been corrected by the DFT+U methods to be consistent with those measured with x-ray photoemission spectroscopy. Evolution of optical constants of LiGaS(2) over a wide spectral range was determined by developed first-principles theory and dispersion curves were compared with optical parameters defined by spectroscopic ellipsometry in the photon energy range 1.2-5.0 eV. Good agreement has been achieved between theoretical and experimental results.
authors.affiliation: Laboratory of Optical Materials and Structures, Institute of Semiconductor Physics, SB RAS, Novosibirsk 90, 630090, Russia.
authors.forename: V V
authors.initials: VV
authors.lastname: Atuchin
authors.forename: Z S
authors.initials: ZS
authors.lastname: Lin
authors.forename: L I
authors.initials: LI
authors.lastname: Isaenko
authors.forename: V G
authors.initials: VG
authors.lastname: Kesler
authors.forename: V N
authors.initials: VN
authors.lastname: Kruchinin
authors.forename: S I
authors.initials: SI
authors.lastname: Lobanov