All Stories

  1. Comparative DFT study of pressure-induced physical properties in predicted V2PN and synthesized V2PC
  2. Investigation of the pressure dependent physical properties of MAX phase Ti2AlX (X = B, C, and N) compounds: A first-principles study
  3. A first‐principles study of the physical properties of the three magnetic MAX phases, Mn2SiX (X = C, N, and B)
  4. Role of Chalcogen Atoms as an A-Site Element on the Physical Properties of 211 MAX Phases in the Hf–A–B System
  5. Optical Response, Lithium Doping, and Charge Transfer in Sn-Based 312 MAX Phases
  6. Realization of diversity in physical properties of Zr2Se(B1‐xSex) MAX phases through DFT approach
  7. A comparative DFT exploration on M- and A-site double transition metal MAX phase, Ti3ZnC2
  8. DFT insights into the electronic structure, mechanical behaviour, lattice dynamics and defect processes in the first Sc-based MAX phase Sc2SnC
  9. Optical response, lithiation and charge transfer in Sn-based 211 MAX phases with electron localization function
  10. Structural, elastic, electronic and optical properties of the newly synthesized selenides Tl2CdXSe4 (X = Ge, Sn)
  11. Indirect to direct band gap transition through order to disorder transformation of Cs2AgBiBr6via creating antisite defects for optoelectronic and photovoltaic applications
  12. A density functional theory approach to the effects of C and N substitution at the B-site of the first boride MAX phase Nb2SB
  13. Pressure effects on the structural, elastic, magnetic and thermodynamic properties of Mn2AlC and Mn2SiC MAX phases
  14. Structural, electronic, mechanical, thermal, and optical properties of UIr3 under pressure: A comprehensive DFT study
  15. Effect of hydrostatic compression on physical properties of Li2TmSi3 (Tm = Ir, Pt, Rh, Os) with ground-state optical features
  16. Changes in the physical properties of Mg2Ir3Si compared to Li2IrSi3 due to the substitution of Li by Mg and the exchange of positions between Ir and Si
  17. Ab initio exploration of the structural, elastic, electronic and optical properties of a new layered perovskite-type oxyfluoride: CsSrNb2O6F
  18. Effect of boron incorporation into the carbon-site in Nb2SC MAX phase: Insights from DFT
  19. Effects of Al substitution by Si in Ti3AlC2 nanolaminate
  20. Insights into the physical properties of a new 211 MAX phase Nb2CuC
  21. Structural, mechanical, thermal, and optical properties of inverse-Heusler alloys Cr2CoZ (Z = Al, In): A first-principles investigation
  22. Insights into the physical properties and anisotropic nature of ErPdBi with an appearance of low minimum thermal conductivity
  23. A first-principles study of a new ternary silicide superconductor Li2IrSi3†
  24. Structural, Elastic and Electronic Properties of Nitride Ti2CdN Phase in Comparison with the Carbide Ti2CdC Phase from First-principles Study
  25. Elastic behaviour and radiation tolerance in Nb-based 211 MAX phases
  26. Physical properties of a novel boron-based ternary compound Ti2InB2
  27. Insights into the predicted Hf2SN in comparison with the synthesized MAX phase Hf2SC: A comprehensive study
  28. DFT investigations into the physical properties of a MAB phase Cr4AlB4
  29. Comprehensive first-principles calculations on physical properties of ScV2Ga4 and ZrV2Ga4 in comparison with superconducting HfV2Ga4
  30. Chemically stable new MAX phase V2SnC: a damage and radiation tolerant TBC material
  31. 312 MAX Phases: Elastic Properties and Lithiation
  32. Structural, elastic, thermal and lattice dynamic properties of new 321 MAX phases
  33. Influence of Ni doping in a lead-halide and a lead-free halide perovskites for optoelectronic applications
  34. Superconducting phases in a remarkable class of metallic ceramics
  35. Electronic structures, bonding natures and defect processes in Sn-based 211 MAX phases
  36. Phase stability and physical properties of (Zr1-Nb )2AlC MAX phases
  37. Mechanical behaviors, lattice thermal conductivity and vibrational properties of a new MAX phase Lu2SnC
  38. Pb-based cubic perovskite: A damage tolerant, machinable and thermal barrier coating material
  39. Physical properties and defect processes of M 3 SnC 2 (M = Ti, Zr, Hf) MAX phases: Effect of M-elements
  40. Newly synthesized MgAl 2 Ge 2 : A first-principles comparison with its silicide and carbide counterparts
  41. Intrinsic defect processes and elastic properties of Ti3AC2 (A = Al, Si, Ga, Ge, In, Sn) MAX phases
  42. First hafnium-based MAX phase in the 312 family, Hf3AlC2: A first-principles study
  43. Mechanical behavior, bonding nature and defect processes of Mo2ScAlC2: A new ordered MAX phase
  44. Density functional theory study of a new Bi-based (K1.00)(Ba1.00)3(Bi0.89Na0.11)4O12 double perovskite superconductor
  45. Elastic and thermodynamic properties of new (Zr3−Ti )AlC2 MAX-phase solid solutions
  46. First-Principles Study of Superconducting ScRhP and ScIrP pnictides
  47. Physical properties of ternary silicide superconductors Li2XSi3 (X = Rh, Os): An ab initio study
  48. Synthesis and physical properties of (Zr1−x ,Ti x )3 AlC2 MAX phases
  49. Theoretical investigation of structural, elastic, and electronic properties of ternary boride MoAlB
  50. New ternary superconducting compound LaRu2As2: Physical properties from density functional theory calculations
  51. Structural and optical properties of the recently synthesized (Zr3−x Ti x )AlC2 MAX phases
  52. New ordered MAX phase Mo2TiAlC2: Elastic and electronic properties from first-principles
  53. First-principles prediction of mechanical and bonding characteristics of new T2 superconductor Ta5 GeB2
  54. Physical properties of the recently discovered Zr2(Al1−x Bi x )C MAX phases
  55. Structural, Elastic, and Electronic Properties of Newly Discovered Li2PtSi3 Superconductor: Effect of Transition Metals
  56. New ternary nanolaminated carbide Mo2Ga2C: A first-principles comparison with the MAX phase counterpart Mo2GaC
  57. Physical properties of predicted Ti2CdN versus existing Ti2CdC MAX phase: An ab initio study
  58. Structural, elastic, and electronic properties of recently discovered ternary silicide superconductor Li2IrSi3: Anab-initiostudy
  59. Zirconium metal-based MAX phases Zr 2 AC (A = Al , Si , P and S ): A first-principles study
  60. New MAX Phase Superconductor Ti2GeC: A First-principles Study
  61. BAND STRUCTURE, HARDNESS, THERMODYNAMIC AND OPTICAL PROPERTIES OF SUPERCONDUCTING Nb 2 AsC, Nb 2 InC AND Mo 2 GaC