Pressure dependence of electronic properties of BaI{sub 2}
- Department of Physics & Electronics, Hans Raj College, University of Delhi, Delhi-110007 (India)
We present Density Functional Theoretical (DFT) calculations of the electronic properties of scintillator material BaI{sub 2} under pressure which were carried out using Perdew-Burke-Ernzerhof genralized gradient approximation. We found that BaI{sub 2} is a direct band gap material with band gap calculated as 3.35 eV. The pressure effect on BaI{sub 2} indicates a linear monotonously decreasing band gap and increasing valence band width with pressure. We have observed the shifting of band extrema from the Γ point with pressure. The pressure coefficient of band gap is found to be −0.047 eV/GPa. The interatomic ionicity factor of BaI{sub 2} is found to be 0.51. Trends in bonding and ionicity under pressure are also discussed.
- OSTI ID:
- 22488785
- 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
Similar Records
Assessment of the Tao-Mo nonempirical semilocal density functional in applications to solids and surfaces
Theoretical study of intrinsic defects in cubic silicon carbide 3C-SiC