All Research Papers Published In Computational Condensed Matter

Research Article
10.1016/j.cocom.2026.e01275

Machine learning prediction of Hubbard parameter in the DFT+U approach

Jul 01, 2026
Computational Condensed Matter
Ruslan Akhmerov + 2 more +2

Research Article
10.1016/j.cocom.2026.e01291

Theoretical investigation of the cubic phase of KInI3 perovskite using density functional theory

Jul 01, 2026
Computational Condensed Matter
Bewar M Ahmad + 3 more +3

Research Article
10.1016/j.cocom.2026.e01298

Theoretical investigation of Ba3AsBr3 perovskite using quasiparticle and excitonic calculations: A promising material for solar cell application

Jul 01, 2026
Computational Condensed Matter
Y.a Sade + 3 more +3

Research Article
10.1016/j.cocom.2026.e01280

Tuning electrical and optical characteristics of SnS2/SnSe2 heterojunctions via biaxial tensile strain

Jul 01, 2026
Computational Condensed Matter
Peng Wei + 2 more +2

Research Article
10.1016/j.cocom.2026.e01210

First-principles investigation of multifunctional properties of Ba <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si131.svg" display="inline" id="d1e1389"> <mml:msub> <mml:mrow/> <mml:mrow> <mml:mn>2</mml:mn> </mml:mrow> </mml:msub> </mml:math> YbRuO <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si132.svg" display="inline" id="d1e1397"> <mml:msub> <mml:mrow/> <mml:mrow> <mml:mn>6</mml:mn> </mml:mrow> </mml:msub> </mml:math> double perovskite for optoelectronic and photovoltaic applications

Apr 01, 2026
Computational Condensed Matter
Neha Sharma + 4 more +4

Research Article
10.1016/j.cocom.2026.e01232

Polymorph-dependent band-gap nature in La2O2S: Newly synthesized direct-gap oA phase, indirect-gap hP phase, and a pressure-driven hP → oA transition

Apr 01, 2026
Computational Condensed Matter
Rachid Baghdad

Research Article
10.1016/j.cocom.2025.e01197

Optoelectronic and photovoltaic applications of layered halide perovskites Cs3X2Cl9 (X = Mo, Tc, Ru and Rh): A-first principle study

Apr 01, 2026
Computational Condensed Matter
Hina Ali + 4 more +4

Research Article
3
10.1016/j.cocom.2026.e01241

Type-I band alignment and strain-tunable electronic and optical properties of MoGe2N4/MoSiGeN4 heterostructures

Apr 01, 2026
Computational Condensed Matter
Qasim J Tarbool + 1 more +1

Research Article
2
10.1016/j.cocom.2025.e01202

Evaluation of chalcogenide perovskites BaHfS3 for charge transport in energy conversion applications: Solar cells, photocatalytic water splitting and thermoelectric

Apr 01, 2026
Computational Condensed Matter
N El Hidaoui + 4 more +4

Research Article
10.1016/j.cocom.2026.e01262

Bandgap engineering and optical anisotropy in <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline" id="d1e2753" altimg="si239.svg"> <mml:mrow> <mml:msub> <mml:mrow> <mml:mi mathvariant="normal">AHf</mml:mi> </mml:mrow> <mml:mrow> <mml:mn>1</mml:mn> <mml:mo>−</mml:mo> <mml:mi mathvariant="normal">x</mml:mi> </mml:mrow> </mml:msub> <mml:msub> <mml:mrow> <mml:mi mathvariant="normal">Ti</mml:mi> </mml:mrow> <mml:mrow> <mml:mi mathvariant="normal">x</mml:mi> </mml:mrow> </mml:msub> <mml:msub> <mml:mrow> <mml:mi mathvariant="normal">S</mml:mi> </mml:mrow> <mml:mrow> <mml:mn>3</mml:mn> </mml:mrow> </mml:msub> </mml:mrow> </mml:math> (A=Ca,Sr): A DFT-based comparative study

Feb 01, 2026
Computational Condensed Matter
Sneha A.k + 3 more +3