All Stories

  1. Analyzing the physical properties of Half-Heusler RNiSb (R = Sc, Y) for optoelectronic and thermoelectric applications based on first-principles theories
  2. Theoretical Investigation of Structural, Mechanical, Electronic, Optical, and Thermal Properties of Ternary Compounds of Heusler Alloy ANiSn (A= Ti, Th, U) using First Principles Calculations
  3. Theoretical prediction of the mechanical, electronic, optical and thermodynamic properties of antiperovskites A3BO (A = K, Rb and B = Au, Br) using DFT scheme: new candidate for optoelectronic devices application
  4. A systematic first‐principles investigation of the structural, electronic, mechanical, optical, and thermodynamic properties of Half‐Heusler ANiX (ASc, Ti, Y, Zr, Hf; XBi, Sn) for spintronics and optoelectronics applications
  5. Insights into the unrevealed physical properties of Sc2Al2C3 compared with other Sc-Al-C systems via ab-initio investigation
  6. Insights into the physical properties of newly synthesized AMn2P2 (A= Ca, Sr) via density functional theory
  7. Insights into the physical properties of inverse-Heusler alloy Cr2CoGa via density functional theory
  8. Structural, mechanical, electronic, and anisotropic properties of niobium-doped strontium ferrite: first-principle calculations
  9. Structural, elastic, thermal and lattice dynamic properties of new 321 MAX phases
  10. First-principles study of elastic, electronic, optical and thermoelectric properties of newly synthesized K2Cu2GeS4 chalcogenide
  11. First-Principles Study of Superconducting ScRhP and ScIrP pnictides
  12. First-principles prediction of mechanical and bonding characteristics of new T2 superconductor Ta5 GeB2
  13. Mo2TiAlC2: First-principles study
  14. Ti3SnC2 Polymorphs
  15. New superconductor (Na0.25K0.45) Ba3Bi4O12: A first-principles study