First principle investigation of electronic structure, chemical bonding and optical properties of tetrabarium gallium trinitride oxide single crystal

Journal Article · Thu Oct 15 00:00:00 EDT 2015 · Materials Research Bulletin

DOI:https://doi.org/10.1016/J.MATERRESBULL.2015.04.064· OSTI ID:22475929

Azam, Sikander

The electronic band structure, valence electron charge density and optical susceptibilities of tetrabarium gallium trinitride (TGT) were calculated via first principle study. The electronic band structure calculation describes TGT as semiconductor having direct band gap of 1.38 eV. The valence electronic charge density contour verified the non-polar covalent nature of the bond. The absorption edge and first peak of dielectric tensor components showed electrons transition from N-p state to Ba-d state. The calculated uniaxial anisotropy (0.4842) and birefringence (−0.0061) of present paper is prearranged as follow the spectral components of the dielectric tensor. The first peak in energy loss function (ELOS) shows the energy loss of fast traveling electrons in the material. The first sharp peak produced in ELOS around 10.5 eV show plasmon loss having plasma frequencies 0.1536, 0.004 and 0.066 of dielectric tensor components. This plasmon loss also cause decrease in reflectivity spectra.

• OSTI ID: 22475929
• Journal Information: Materials Research Bulletin, Vol. 70; Other Information: Copyright (c) 2015 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.; Country of input: International Atomic Energy Agency (IAEA); ISSN 0025-5408
• Country of Publication: United States
• Language: English

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
ABSORPTION
ANISOTROPY
BARIUM COMPOUNDS
BIREFRINGENCE
CHARGE DENSITY
COMPUTERIZED SIMULATION
CRYSTAL STRUCTURE
D STATES
DIELECTRIC TENSOR
ELECTRICAL PROPERTIES
ELECTRON TRANSFER
ELECTRONIC STRUCTURE
GALLIUM COMPOUNDS
LANGMUIR FREQUENCY
MONOCRYSTALS
NITROGEN COMPOUNDS
OPTICAL PROPERTIES
P STATES
REFLECTIVITY
VALENCE