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Ish: DFT calculations of opto-electronic, mechanical, thermodynamic, and transport properties of XCeO3 (X = Mg, Ca, and Ba) perovskite

1. Electronic, magnetic, and thermodynamic properties of orthorhombic <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si1.svg"> <mml:mrow> <mml:msub> <mml:mrow> <mml:mi>C</mml:mi> <mml:mi>e</mml:mi> <mml:mi>S</mml:mi> <mml:mi>c</mml:mi> <mml:mi>O</mml:mi> </mml:mrow> <mml:mn>3</mml:mn> </mml:msub> </mml:mrow> </mml:math> , <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si2.svg"> <mml:mrow> <mml:msub> <mml:mrow> <mml:mi>C</mml:mi> <mml:mi>e</mml:mi> <mml:mi>T</mml:mi> <mml:mi>i</mml:mi> <mml:mi>O</mml:mi> </mml:mrow> <mml:mn>3</mml:mn> </mml:msub> </mml:mrow> </mml:math> , and <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si3.svg"> <mml:mrow> <mml:msub> <mml:mrow> <mml:mi>C</mml:mi> <mml:mi>e</mml:mi> <mml:mi>V</mml:mi> <mml:mi>O</mml:mi> </mml:mrow> <mml:mn>3</mml:mn> </mml:msub> </mml:mrow> </mml:math> using GGA and GGA+U

   E. Maskar, A. Fakhim Lamrani, Adil Es‐Smairi +3

   MaqolaMagnetic and transport properties of perovskites and related materialsComputational Condensed Matter20230 iqtibos

   ABIABI:AkademIndex/openalex/2023.article.001325

2. Comprehensive first-principles investigation of electronic, optical, thermoelectric, and mechanical properties of Cs₂ZAuF₆ (Z = In, Tl) double perovskites for sustainable energy conversion

   Sarika Bajpai, Ali B.M. Ali, Preeti Kumari +6

   MaqolaHeusler alloys: electronic and magnetic propertiesPolyhedron20250 iqtibos

   ABIABI:AkademIndex/openalex/2025.article.000843