Ab initio calculation of structural stability, electronic and optical properties of Ag{sub 2}Se

Journal Article · Wed Jun 24 00:00:00 EDT 2015 · AIP Conference Proceedings

DOI:https://doi.org/10.1063/1.4918004· OSTI ID:22490453

Rameshkumar, S.; Jaiganesh, G. ^[1]; Palanivel, B. ^[2]

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1. Materials Science Group, Indira Gandhi Centre for Atomic Research, Kalpakkam – 603102 (India)
2. Department of Physics, Pondicherry Engineering College, Puducherry – 605014 (India)

The structural stability, electronic and optical properties of Ag{sub 2}Se compound is studied using ab initio packages. Ag{sub 2}Se is found to crystallize in orthorhombic structure with two different space groups i.e. P2{sub 1}2{sub 1}2{sub 1} (No. 19) and P222{sub 1} (No. 17). For this compound in these two space groups, the total energy has been computed as a function of volume. Our calculated results suggest that the P2{sub 1}2{sub 1}2{sub 1}–phase is more stable than that of the P222{sub 1}–phase. The band structure calculation show that Ag{sub 2}Se is semimetallic with an overlap of about 0.014 eV in P2{sub 1}2{sub 1}2{sub 1}–phase whereas is metallic in nature in P222{sub 1}–phase. Moreover, the optical properties including the dielectric function, energy loss spectrum are obtained and analysed.

• OSTI ID: 22490453
• Journal Information: AIP Conference Proceedings, Vol. 1665, Issue 1; Conference: 59. DAE solid state physics symposium 2014, Tamilnadu (India), 16-20 Dec 2014; 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

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
DIELECTRIC MATERIALS
ELECTRONIC STRUCTURE
ENERGY-LOSS SPECTROSCOPY
EV RANGE
OPTICAL PROPERTIES
ORTHORHOMBIC LATTICES
PERMITTIVITY
PHASE STABILITY
SILVER SELENIDES