DFT calculations of electronic and optical properties of SrS with LDA, GGA and mGGA functionals

Journal Article · Fri May 06 00:00:00 EDT 2016 · AIP Conference Proceedings

DOI:https://doi.org/10.1063/1.4946146· OSTI ID:22591275

Sharma, Shatendra ^[1]; Sharma, Jyotsna ^[2]; Sharma, Yogita ^[3]

---

1. University Science Instrumentation Centre, Jawaharlal Nehru University, New Delhi-110067 (India)
2. School of Basic & Applied Sciences, K. R. Mangalam University, Sohna Road, Gurgaon-122103 (India)
3. Department of Applied Sciences, KIIT, Sohna Road, Gurgaon-122103 (India)

The theoretical investigations of electronic and optical properties of SrS are made using the first principle DFT calculations. The calculations are performed for the local-density approximation (LDA), generalized gradient approximation (GGA) and for an alternative form of GGA i.e. metaGGA for both rock salt type (B1, Fm3m) and cesium chloride (B2, Pm3m) structures. The band structure, density of states and optical spectra are calculated under various available functional. The calculations with LDA and GGA functional underestimate the values of band gaps with all functional, however the values with mGGA show reasonably good agreement with experimental and those calculated by using other methods.

• OSTI ID: 22591275
• Journal Information: AIP Conference Proceedings, Vol. 1728, Issue 1; Conference: ICC 2015: International conference on condensed matter and applied physics, Bikaner (India), 30-31 Oct 2015; Other Information: (c) 2016 Author(s); 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
71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
ABSORPTION SPECTRA
APPROXIMATIONS
CESIUM CHLORIDES
DENSITY FUNCTIONAL METHOD
DENSITY OF STATES
ELECTRONIC STRUCTURE
ENERGY GAP
FCC LATTICES
OPTICAL PROPERTIES
STRONTIUM SULFIDES