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3 works

Work: High-throughput electronic band structure calculations: Challenges and tools

  1. Insight of thermodynamic properties by the substitution of alkali metal ions in X2InGaCl6 (X = K, Rb, Cs) perovskites: DFT calculation and AIMD simulation

    Asghar Hussain, Ijaz Hussain, Muhammad Khuram Shahzad +7

    ArticlePerovskite Materials and ApplicationsThe Journal of Chemical Thermodynamics20261 citations
    ABI

  2. Magnetic interactions in <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:msub><mml:mrow><mml:mo>(</mml:mo><mml:msub><mml:mi>Mo</mml:mi><mml:mrow><mml:mn>2</mml:mn><mml:mo>/</mml:mo><mml:mn>3</mml:mn></mml:mrow></mml:msub><mml:msub><mml:mi>R</mml:mi><mml:mrow><mml:mn>1</mml:mn><mml:mo>/</mml:mo><mml:mn>3</mml:mn></mml:mrow></mml:msub><mml:mo>)</mml:mo></mml:mrow><mml:mn>2</mml:mn></mml:msub><mml:mi>AlC</mml:mi></mml:mrow></mml:math> rare-earth <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:mi>i</mml:mi><mml:mtext>−</mml:mtext><mml:mi>MAX</mml:mi></mml:mrow></mml:math> phases (<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mi>R</mml:mi></mml:math>= Nd, Sm, Gd, Tb, Dy, Ho, and Er) from first principles and experiment

    Daniel Potashnikov, E. N. Caspi, Quanzheng Tao +4

    ArticleMXene and MAX Phase MaterialsPhysical review. B./Physical review. B20250 citations
    ABI

  3. Ab initio insights into the physical properties of cubic CeFeO3 perovskite

    Abrar Nazir, Ali B. M. Ali, Ejaz Ahmad Khera +5

    ArticleCopper-based nanomaterials and applicationsComputational Condensed Matter20260 citations
    ABI