First principle investigation of structural and electronic properties of bulk ZnSe

Journal Article · Fri Aug 28 00:00:00 EDT 2015 · AIP Conference Proceedings

DOI:https://doi.org/10.1063/1.4929228· OSTI ID:22488823

Khatta, Swati; Prakash, Satya ^[1]

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1. Department of Physics, Center of Advanced Study in Physics, Panjab University, Chandigarh-160 014 (India)

Electronic and structural properties of ZnSe are investigated using plane-wave self-consistent field method within the framework of density functional theory. The pseudopotential method within the local density approximation is used for the exchange-correlation potential. The equilibrium lattice parameter, static bulk modulus and its pressure derivative are calculated. The electronic band structure, partial density of states and density of states are also obtained. The results are compared with available theoretical calculations and experimental results.

• OSTI ID: 22488823
• Journal Information: AIP Conference Proceedings, Vol. 1675, Issue 1; Conference: AMRP-2015: 4. national conference on advanced materials and radiation physics, Longowal (India), 13-14 Mar 2015; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0094-243X
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
COMPARATIVE EVALUATIONS
CORRELATIONS
DENSITY
DENSITY FUNCTIONAL METHOD
DENSITY OF STATES
ELECTRONIC STRUCTURE
EQUILIBRIUM
LATTICE PARAMETERS
POTENTIALS
SELF-CONSISTENT FIELD
ULTIMATE STRENGTH
WAVE PROPAGATION
ZINC SELENIDES