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8 works

Work: GIBBS: isothermal-isobaric thermodynamics of solids from energy curves using a quasi-harmonic Debye model

  1. A Thorough Investigation of Electronic, Optical, Mechanical, and Thermodynamic Properties of Stable Glasslike Sodium Germanate under Compressive Hydrostatic Pressure: Ab Initio Study

    Zosiamliana Renthlei, M. Prasad, Juluru Sivakumar +7

    ArticleGlass properties and applicationsACS Omega20233 citations
    ABI

  2. Theoretical Investigation of Lead Perovskite PbXO<sub>3</sub> (X = Ti, Zr, and Hf) for Potential Thermoelectric Applications: Hybrid-DFT Approach

    Zosiamliana Renthlei, L. Celestine, Lalrin Kima +7

    ArticlePerovskite Materials and ApplicationsEnergy & Fuels20231 citations
    ABI

  3. 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

    ArticleMagnetic and transport properties of perovskites and related materialsComputational Condensed Matter20230 citations
    ABI

  4. Pressure-sensitive germanate glass-Li <sub>2</sub> GeO <sub>3</sub> , a multifunctional energy material: a theoretical study

    R. Zosiamliana, L. Celestine, Lalhriat Zuala +6

    ArticleFerroelectric and Piezoelectric MaterialsHigh Pressure Research20240 citations
    ABI

  5. Investigating the Pressure-Dependent Enhancement of Oxide Layers (Al <sub>2</sub> O <sub>3</sub> ) at Elevated Temperatures: A Theoretical and Experimental Analysis

    Shabir Ali, Ali B.M. Ali, Xinhua Wang +4

    ArticleSemiconductor materials and devicesNANO20250 citations
    ABI

  6. Sulfur substitution in BaZrO3 perovskite: A first-principles study of bandgap tuning for photovoltaic applications

    A. Hossain, M. M. Haque, Abdulla Hayitov +5

    ArticleHeusler alloys: electronic and magnetic propertiesAIP Advances20260 citations
    ABI

  7. First-principles identification of PtTiGe and PtTiPb as high-efficiency thermoelectric half-Heuslers

    Mumtaz Manzoor, Ali B.M. Ali, Ramesh Sharma +5

    ArticleHeusler alloys: electronic and magnetic propertiesScientific Reports20260 citations
    ABI

  8. Tailoring the thermodynamic stability of K2ScAgZ6 (Z Cl, Br, I) double halide perovskite at elevated pressure and temperature: A DFT-based analysis

    Shabir Ali, Ali B.M. Ali, Xinhua Wang +5

    ArticleThermal Expansion and Ionic ConductivityChemical Physics20260 citations
    ABI