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Ish: Density Functional Theory Analysis on the Multifunctional Attributes of Narrow Bandgap Half-Heusler alloys NiHfZ (Z = Si and Ge) via TB-mBJ Approach

  1. BoltzTraP. A code for calculating band-structure dependent quantities

    Georg K. H. Madsen, David J. Singh

    MaqolaOchiq kirish200642 iqtibos
    ABI

  2. A density functional theory study of the structural, mechanical, optoelectronics and thermoelectric properties of InGeX3 (X = F, Cl) perovskites

    Abrar Nazir, Ejaz Ahmad Khera, Mumtaz Manzoor +3

    Maqola202419 iqtibos
    ABI

  3. A DFT exploration of the optoelectronic and thermoelectric features of a novel halide double perovskite A<sub>2</sub>YAuI<sub>6</sub> (A = Rb, Cs) for solar cell and renewable energy applications

    Abrar Nazir, Aparna Dixit, Ejaz Ahmad Khera +3

    MaqolaOchiq kirish202416 iqtibos
    ABI

  4. Tunable opto-electronic and thermoelectric response of alkali based half-Heusler semiconductors AMgN (A = Rb, Cs) for sustainable energy: A computational approach

    Abrar Nazir, Ejaz Ahmad Khera, Mumtaz Manzoor +2

    Maqola202414 iqtibos
    ABI

  5. Impact of halogens modifications on physical characteristics of lead-free hybrid double perovskites compounds Cs2YCuX6 (X=Cl, Br, and I) for energy storage applications: First principles investigations

    Abrar Nazir, Ejaz Ahmad Khera, Khaled Althubeiti +4

    MaqolaPerovskite Materials and ApplicationsChemical Physics202413 iqtibos
    ABI

  6. First principles exploration of structural stability, optoelectronic and thermoelectric properties of BaXO3 (X = Hf, Ti, V) for solar cell applications

    Ejaz Ahmad Khera, Abrar Nazir, Mumtaz Manzoor +4

    Maqola202413 iqtibos
    ABI

  7. Theoretical Engineering of Structural, Electronic, and Optical Characteristics of Double Perovskite Sr2XWO6 (X = Co, Zn) for Optical Devices

    Abrar Nazir, Ejaz Ahmad Khera, Zeeshan Anjum +3

    Maqola202413 iqtibos
    ABI

  8. A DFT Approach to Study the Vacancy Ordered lead free Double Inorganic Perovskites Na2PtX6 (X = Cl, Br) for Sustainable Technologies

    Ammar M. Tighezza, Abrar Nazir, Ejaz Ahmad Khera +3

    Maqola202412 iqtibos
    ABI

  9. Screening the structural, optoelectronic and thermoelectric features of novel inverse perovskites X3MgNa (X= Cl, Br and I): A theoretical investigation

    Abrar Nazir, Ejaz Ahmad Khera, Mumtaz Manzoor +4

    Maqola202411 iqtibos
    ABI

  10. Probing the opto-electronic, thermoelectric, thermodynamic and elastic responses of lead-free double perovskite Li2ATlCl6 (A = Na and K) for potential photovoltaic and high- energy applications: A DFT study

    Qiguo Xiao, Abrar Nazir, Ejaz Ahmad Khera +5

    Maqola202411 iqtibos
    ABI

  11. Improving the efficiency of FP-LAPW calculations

    Max Petersen, Frank R. Wagner, Lars Hufnagel +3

    MaqolaOchiq kirish20008 iqtibos
    ABI

  12. High spin polarization and half-metallic ferromagnetism in novel Half–Heusler FeCrX (X = S, Se and Te) alloys using first-principles calculations

    Abrar Nazir, Ejaz Ahmad Khera, Mumtaz Manzoor +2

    Maqola20248 iqtibos
    ABI

  13. Lead-Free Double Halide Perovskite Compounds: Unveiling the Structural, Optoelectronic, and Transport Properties of A2TlRhF6 (A = K, Rb) for Robust and Sustainable Green Energy Applications

    Abrar Nazir, Arti Saxena, Ejaz Ahmad Khera +5

    MaqolaPerovskite Materials and ApplicationsJournal of Inorganic and Organometallic Polymers and Materials20257 iqtibos
    ABI

  14. Role of Anion Variation in Physical Properties of Novel Vacancy Ordered Ga2PtX6 (X = Br and I) for Solar Cell and Thermoelectric Applications

    Abrar Nazir, Ejaz Ahmad Khera, Mumtaz Manzoor +5

    MaqolaChalcogenide Semiconductor Thin FilmsJournal of Inorganic and Organometallic Polymers and Materials20256 iqtibos
    ABI

  15. A DFT Approach to Insight on the Structural, Optoelectronic and Thermoelectric Properties of Cubic Perovskites YXO3 (X = Ga, In) for Renewable Energy Applications

    Khalid A. Alrashidi, Aparna Dixit, Abrar Nazir +5

    Maqola20246 iqtibos
    ABI

  16. ShengBTE: A solver of the Boltzmann transport equation for phonons

    Wu Li, Jesús Carrete, Nebil A. Katcho +1

    Maqola20146 iqtibos
    ABI

  17. Generalized gradient approximation for the exchange-correlation hole of a many-electron system

    John P. Perdew, Kieron Burke, Yue Wang

    MaqolaOchiq kirish19966 iqtibos
    ABI

  18. A DFT Insight on the physical, optoelectronic and thermoelectric characteristics of half-Heusler NaZn(N/P) compounds for power generation applications

    Abrar Nazir, Ejaz Ahmad Khera, Mumtaz Manzoor +4

    Maqola20256 iqtibos
    ABI

  19. Wide Band Gap Chalcogenide Semiconductors

    Rachel Woods-Robinson, Yanbing Han, Hanyu Zhang +4

    MaqolaOchiq kirish20204 iqtibos
    ABI

  20. Comprehensive investigation of half Heusler alloy: Unveiling structural, electronic, magnetic, mechanical, thermodynamic, and transport properties

    Bharti Gurunani, Sukriti Ghosh, Dinesh C. Gupta

    Maqola20244 iqtibos
    ABI

  21. Density functional theory

    Maylis Orio, Dimitrios A. Pantazis, Frank Neese

    Sharh maqola20094 iqtibos
    ABI

  22. First Principle Study of Structural, Electronic, Elastic, and Magnetic Properties of Half-Heusler Compounds ScTiX (X = Si, Ge, Pb, In, Sb, and Tl)

    Nasir Rahman, Mudasser Husain, Juan Yang +9

    Maqola20203 iqtibos
    ABI

  23. Exploring the multifaceted properties: structural, electronic, magnetic, mechanical, thermodynamic, transport, and optical characteristics of rhodium-based half-Heusler alloys

    Bharti Gurunani, Dinesh C. Gupta

    Maqola20243 iqtibos
    ABI

  24. Unveiling physical properties of LaMnSb and LuMnSb half-Heusler compounds for green energy applications: A DFT exploration

    Qiong Peng, Abrar Nazir, Ejaz Ahmad Khera +5

    Maqola20253 iqtibos
    ABI

  25. A comprehensive DFT study on the physical attributes of Li based Half-Heusler compounds LiYXZ (X = Pt, Pd; Z = Si, Ge)

    Mumtaz Manzoor, Jisha Annie Abraham, Muhammad Aslam +2

    Maqola20253 iqtibos
    ABI