Electronic Properties of Antiperovskite Materials from State‐of‐the‐Art Density Functional Theory
We present a review on the research developments on the theoretical electronic properties
of the antiperovskite materials. The antiperovskite materials have perovskite type structure …
of the antiperovskite materials. The antiperovskite materials have perovskite type structure …
First-principles calculations to investigate structural, electronics, optical, and mechanical properties of Bi-based novel fluoroperovskites TBiF3 (T= Hg, Xe) for …
The present study investigates the structural, electronics, optical, and mechanical properties
of bismuth-based novel fluoroperovskites TBiF 3 (T= Hg, Xe) with the help of first-principles …
of bismuth-based novel fluoroperovskites TBiF 3 (T= Hg, Xe) with the help of first-principles …
Investigating the Physical Properties of Thallium-Based Ternary TlXF3 (X = Be, Sr) Fluoroperovskite Compounds for Prospective Applications
In the present work, several properties of fluoroperovskites are computed and examined
through the approximations of trans-and blaha-modified Becke–Johnson (TB-mBJ) and …
through the approximations of trans-and blaha-modified Becke–Johnson (TB-mBJ) and …
A comparative study between GGA, WC-GGA, TB-mBJ and GGA+ U approximations on magnetocaloric effect, electronic, optic and magnetic properties of BaMnS2 …
The magnetocaloric effect, electronic, optical and magnetic properties of BaMnS 2 are
studied using the Wu-Cohen-Generalized Gradients Approximation (WC-GGA), GGA, Tran …
studied using the Wu-Cohen-Generalized Gradients Approximation (WC-GGA), GGA, Tran …
Ab-initio study of Li based chalcopyrite compounds LiGaX2 (X= S, Se, Te) in tetragonal symmetry: A class of future materials for optoelectronic applications
MS Yaseen, G Murtaza, RMA Khalil - Current Applied Physics, 2018 - Elsevier
Structural, electronic, optical, and thermoelectric aspects of chalcopyrite LiGaX 2 (X= S, Se
and Te) compounds have been investigated by density functional theory (DFT) based …
and Te) compounds have been investigated by density functional theory (DFT) based …
Insight into the physical properties of beryllium-based ternary centro-symmetric fluoroperovskites BeXF3 (X = Bi, Y, Al, Sc, and In) compounds using the first …
In this study, an extensive exploration of the perovskite family has been conducted to
thoroughly investigate their promising applications and uncover a wide range of valuable …
thoroughly investigate their promising applications and uncover a wide range of valuable …
Insight into structural, electronic, optical and elastic properties of double perovskites Rb2XCrCl6 (X= K, Na) via DFT study
NU Khan, UA Khan, A Zaman, A Algahtani… - Journal of Physics and …, 2023 - Elsevier
In present work, we investigated the structural, electronic, elastic and optical properties for
Rb based double halide perovskites Rb 2 XCrCl 6 (X= K, Na) using Wien2k package under …
Rb based double halide perovskites Rb 2 XCrCl 6 (X= K, Na) using Wien2k package under …
High-Throughput screening of inorganic lead-free halide perovskites CsCu2X3 (X= Cl, Br, I) for optoelectronics applications
This study effectively explores in detail the structural, optical, electronic, elastic, mechanical,
lattice vibrational and thermodynamic features of orthorhombic CsCu 2 X 3 (X= Cl, Br, I) …
lattice vibrational and thermodynamic features of orthorhombic CsCu 2 X 3 (X= Cl, Br, I) …
First-principles calculations to investigate effect of X+ cations variation on structural, mechanical, electronic and optical properties of the XCdCl3 chloroperovskites
The structural, elastic, mechanical and optoelectronic properties of XCdCl 3 (X= Na, K, Rb
and Cs) chloroperovskites have been investigated by using the Density Functional Theory …
and Cs) chloroperovskites have been investigated by using the Density Functional Theory …
Electronic band structure, thermodynamics and optical characteristics of BeO1− xAx (A= S, Se, Te) alloys: insights from ab initio study
Special quasi-random structure (SQS) was used to investigate the structural, electronic, and
optical characteristics of the binary and ternary beryllium chalcogenide alloys. The …
optical characteristics of the binary and ternary beryllium chalcogenide alloys. The …