Influence of vacancies on the optical and electronic properties of the rhombohedral In2O3 oxide

Y Pan, M Wen - Journal of the American Ceramic Society, 2024 - Wiley Online Library
To study the vacancy mechanism of In2O3, we apply the first‐principles method to study the
influence of vacancy on the structural stability, electronic and optical properties of the …

First principles study of the structural and optoelectronic properties of the A2InSbO6 (A= Ca, Sr, Ba) compounds

KM Wong, M Irfan, A Mahmood, G Murtaza - Optik, 2017 - Elsevier
Different physical properties of the double perovskite A 2 InSbO 6 (A= Ca, Sr, Ba)
compounds are investigated using the full potential linear augmented plane wave method …

Anion polarizabilities in oxynitride glasses. Establishing a common optical basicity scale

D Möncke, S Ali, B Jonson, EI Kamitsos - Physical Chemistry Chemical …, 2020 - pubs.rsc.org
Inspired by the work of John Duffy on optical basicity of oxyfluoride glasses, we apply here
the concept of optical basicity to oxynitride systems. While in the original work of Duffy and …

Optical properties of novel ASiP2 (A=Ca, Sr) chalcopyrites: first-principle study

SR Thahirunnisa, IB Shameem Banu - Applied Physics A, 2018 - Springer
We report the electronic and optical properties of the novel ternary ASiP 2 (A= Ca, Sr)
compounds calculated using the density functional theory (DFT) based on the full potential …

Insights on optical and charge density properties of semiconducting chalcopyrites ZnAP2 (A= Si, Ge, Sn) using modified Becke-Johnson potential–A first principles …

SR Thahirunnisa, IBS Banu, MMS Sirajuddeen… - Computational …, 2021 - Elsevier
The body centered tetragonal chalcopyrites ZnAP 2 (A= Si, Ge, Sn) were explored by
employing the full potential linearized augmented plane wave method towards the study of …

First‐Principles Study on Properties of Ternary Nitrides SrXN2 (X = Ti, Zr, Hf) under Pressure

L Sun, L Miao, Y Cao - physica status solidi (b) - Wiley Online Library
The structural, mechanical, electronic, optical, and thermodynamic properties of ternary
nitrides SrXN2 (X= Ti, Zr, Hf) under pressure (0–8 GPa) are studied by first‐principles …