All Stories

  1. Structural Stability, Optoelectronic Properties and Solar Cell Applications of the Tetra-One-Type Layered Semiconductors SrFZnPn (Pn = P, As, Sb, and Bi): A First-Principles Study
  2. First-Principles Investigation of the Optoelectronic Properties, Photocatalytic Activity and Solar Cell Efficiency of Rb 3 Cr 2 X ...
  3. Theoretical insights of structural, optoelectronic and photovoltaic properties of the type-1111 fluoride pnictides BaFZnPn (Pn = P, As, Sb and Bi)
  4. Near Shockley–Queisser limit performance in A 2 GaSbCl 6 (A = Rb, Cs) double perovskites: a multiscale computational study for solar cell application
  5. Theoretical Analysis of the Rare-Earth Dicarbides REC2 (RE = Ce, Pr, Nd, Sm, Gd and Dy), in CaC2-Structure
  6. Halide Perovskites for Solar-Driven Hydrogen Production and Beyond
  7. Effects of Ti substitutions on the optoelectronic, magnetic and thermoelectric properties of cupromanganite CaCu3Mn4O12
  8. Electronic, mechanical and hydrogen storage properties of dynamically stable BeAH3 (A = Al, Si, P, S and Cl) hydrides with zero point energy correction
  9. Structural phase transition, electronic and dielectric properties of the perovskite selenites MSeO3 (M = Mg, Ca, Sr and Ba)
  10. First principle study of anti-Cu2Sb structured binary intermetallics AB2 (A = Th, Pa, U; and B = As, Sb, Bi)
  11. Optoelectronic, Solar Cell and Multiferroic Analysis of the Ruddlesden-Popper Perovskite MnCaTa 2 O 7 : A First Principles Study
  12. Optoelectronic and photovoltaic applications of layered halide perovskites Cs3X2Cl9 (X = Mo, Tc, Ru and Rh): A-first principle study
  13. Variations in the Physical Properties of Perovskite Barium Ruthenate via Cobalt Substitution at Ru-Site: BaRu1−xCoxO3 (x = 0, 0.25, 0.50, 0.75, and 1)
  14. First-principles calculations of structural, electronic, elastic and magnetic characteristics of MoSi 2 -type binary intermetallics Ti 2 X (X = Cu, Zn...
  15. Structural, magnetic, and optoelectronic study of the scandium and yttrium based barium ruthenate double perovskites
  16. A first principles study of the Ruddlesden-Popper layered perovskites A2MnO4 (A= Ca, Sr and Ba)
  17. Improving optoelectronic and solar cell performance from 24 to 31 % via switching from 0D Cs3Bi2I9 to 2D Cs3Bi2I6Cl3 perovskite for energy harvesting application
  18. First-principles Calculations to Investigate Structural and Magnetic Phase Stability, Magnetic, Electronic, Elastic and Thermoelectric Properties of Binary Intermetallics PrB2 (B = Cr, Mn and Fe)
  19. Optoelectronic properties and solar cell performance of lead free halide perovskites for energy harvesting application
  20. Structural phase transition and optoelectronic properties of lead-free AgNb1-xTaxO3 (x = 0, 0.5 and 1) perovskite systems
  21. Photovoltaic Properties of Lead Free TlBi Based Halide Perovskites for Solar Cell Application
  22. Structural stability, optoelectronic properties and solar cell efficiency of the perovskites M2AgInBr6(M=K and Rb)
  23. Hydrogen storage, optoelectronic, and structural properties of novel osmium hydrides
  24. DFT study of the binary intermetallic compound NdMn2 in different polytypic phases
  25. Unveiling 2D Rb3Bi2I6Cl3 and Rb3Bi2I3Cl6 perovskites for optoelectronic, solar cell and photocatalytic applications
  26. Hybrid Field Perspectives on Coherence and Entanglement in Qubit-Qutrit Dynamics
  27. A first principle study of the structural, electronic, and magnetic phase transitions in perovskite CaCu3Co4O12 via Resubstitution at the Cosite
  28. Performance of Quantum Correlations and Estimation of Gravitational State under a Joint Thermal-Bosonic Reservoir
  29. DFT study of the brownmillerite-type strontium-based oxygen-deficient perovskites SrTMO2.5 (TM = Mn, Fe, Co and Cu)
  30. Exploring the molecular biology of zinc-doped hydroxyapatite nanocomposites as fillers for dental materials: a self-defensive approach targeting bacterial DNA
  31. Does institutional quality complement the relationship between ownership structure and corporate social responsibility?
  32. DFT Study of the Antiferromagnetic Barium Ruthenate Triple Perovskites Ba3MRu2O9 (M = Fe, Co, and Ni) for Spintronic Applications
  33. Electronic Structure, Long Range Magnetic Order and Elastic Properties of Cerium Based Non-centro Symmetric Intermetallics CeTAl3 (T = Pd, Pt, Cu, Ag and Au)
  34. TB Trends and WHO Goals: Global Age-Specific Analysis 1990-2021
  35. DFT Study of the Structural and Magnetic Properties of Triple Perovskites Ba3TiRu2O9 and Ba3ZrRu2O9
  36. Triple A-Site Columnar Ordered Y2CuGaTM4O12 (TM = Mn and Fe) Quadruple Perovskites for Spintronic Applications
  37. Comprehensive DFT exploration of structural, electronic, magnetic and elastic properties of HfM2 (M = Cr, Mn, and Fe) intermetallic compounds
  38. Photovoltaic properties of halide perovskites for solar cell application with efficiency greater than 18%
  39. Facile synthesis of NiSe 2 –ZnO nanocomposites for enhanced photocatalysis and wastewater remediation
  40. Harnessing the synergistic potential of TiO 2 –CuSe composites for enhanced photocatalytic and antibacterial activities
  41. Exploring the electronic, magnetic, and elastic properties of binary AB2 (A = Sc, Y, and La; B = Fe, Co, and Ni) intermetallics: First-principles study
  42. First-principles study of the rare earth anti-TH3P4 type zintles for opto-electronic and thermoelectric applications
  43. Tuning the Magnetic and Catalytic Properties of Manganese Ferrite through Zn2+ Doping: Gas Phase Oxidation of Octanol
  44. A first-principles study of stabilities, magnetic, electronic, elastic and transport properties of the metal borides TM2B (TM = Mn, Fe, Co and Ni)
  45. Hybrid DFT study of structural, electronic, magnetic and elastic properties of laves phase binary intermetallics RFe2 (R = La, Ce, Pr and Nd)
  46. Optoelectronic, magnetic and thermoelectric properties of copper substituted calcium manganate quaternary perovskites
  47. Structural and Magneto-Elastic Properties of the Quadruple Perovskites CaCu3B2Os2O12 (B = Mn-Ni): The Heisenberg Model and DFT Study
  48. DFT Study of the Structural Stability, Electronic, Magnetic, and Elastic Properties of the Binary Intermetallic Compounds AB2 (A = Ti, Zr; B = Cr, Mn and Fe)
  49. Structure, magnetic, opto-electronic and thermoelectric properties of A3In2As4 and A5In2As6 (A = Sr and Eu) Zintl phase compounds
  50. Combined first principles and Heisenberg model studies of ferrimagnetic Tri-transition quaternary perovskites CaCu3B2Re2O12 (B = Mn, Fe, Co, and Ni)
  51. First-principles calculations to investigate physical properties of three magnetic sub lattice CaCu3Mn4-xIrxO12 (x = 0, 2 and 4) system via symmetry evaluation
  52. DFT study of the spin glass and ferrimagnetism in quadruple perovskites CaCu3B2Ir2O12 (B = Mn, Fe, Co, and Ni) for spintronic applications
  53. First principles calculation to investigate the effect of Mn substitution on Cu site in CeCu 3− x Mn ...
  54. Mechanically Stable Magnetic Metallic Materials for Biomedical Applications
  55. Optoelectronic, elastic and thermoelectric properties of the perovskites (Sr3N)Sb and (Sr3N)Bi
  56. n-Type narrow band gap A3InAs3 (A = Sr and Eu) Zintl phase semiconductors for optoelectronic and thermoelectric applications
  57. First principle study of opto-electronic and thermoelectric properties of Zintl Phase XIn2Z2 (X = Ca, Sr and Z = As, Sb)
  58. Electronic structure, elastic and magnetic properties of the binary intermetallics RFe2 (R = Eu, Gd and Tb)
  59. Structural and optoelectronic properties of CsLnZnTe3 (Ln = La, Pr, Nd and Sm)
  60. New anti-ferromagnetic tri-transition quaternary perovskites for magnetic cloaking and spintronic applications
  61. Structural, Electronic, Elastic and Magnetic Properties of Ln3QIn (Ln = Ce, Pr and Nd; Q = C and N) anti-perovskites
  62. First-principles study of the structural and optoelectronic properties of ANbO3 (A = Na, K and Rb) in four crystal phases
  63. Electronic structure and magnetic properties of the perovskites SrTMO3 (TM = Mn, Fe, Co, Tc, Ru, Rh, Re, Os and Ir)
  64. Electronic structure, optical and magnetic properties of double Perovskites La2MTiO6 (M = Co, Ni, Cu and Zn)
  65. Spin-orbit coupling effect on the optoelectronic and thermoelectric properties of the perovskites A3SnO (A = Ca, Sr and Ba)
  66. Optoelectronic and thermoelectric properties of A3AsN (A = Mg, Ca, Sr and Ba) in cubic and orthorhombic phase
  67. The effect of potassium insertion on optoelectronic properties of cadmium chalcogenides
  68. Structural, electronic, optical and thermoelectric properties in the phases of AgTaO3
  69. Optoelectronic and elastic properties of metal halides double perovskites Cs2InBiX6 (X = F, Cl, Br, I)
  70. Electronic structure and magnetic properties of the Mg-rich intermetallic NdNiMg5 by hybrid density functional theory
  71. Elastic and Optoelectronic Properties of Cs2NaMCl6 (M = In, Tl, Sb, Bi)
  72. Effects of A-Site cation on the Physical Properties of Quaternary Perovskites AMn3V4O12 (A= Ca, Ce and Sm)
  73. Optoelectronic properties of the double perovskites Ba2MM′O6 (M= Sc, Y, La; M′= Nb, Ta) by modified Becke-Johnson potential
  74. Electronic structure and magnetic properties of the quaternary perovskites LnMn3V4O12 (Ln = La, Nd and Gd)
  75. Effects of Ni Substitution on the Electronic Structure and Magnetic Properties of Perovskite SrFeO3
  76. Theoretical Investigations of Quaternary Semiconductors CsInCdTe3 (Ln = La, Pr, Nd and Sm)
  77. Electronic Structure, Mechanical and Magnetic Properties of the Quaternary Perovskites CaA3V4O12 (A = Mn, Fe, Co, Ni and Cu)
  78. First principles studies of CsLnCdTe3 (Ln = Gd−Tm) for green energy resources
  79. First-principles study of BiFeO3 and BaTiO3 in tetragonal structure
  80. Structural, optoelectronic and elastic properties of quaternary perovskites CaPd3B4O12 (B = Ti, V)
  81. First-Principles Study of Perovskite Molybdates AMoO3 (A = Ca, Sr, Ba)
  82. HKUST-1 Supported on Zirconium Phosphate as an Efficient Catalyst for Solvent Free Oxidation of Cyclohexene: DFT Study
  83. Theoretical studies of the electronic structure and magnetic properties of aluminum-rich intermetallic alloy Al13Fe4
  84. First principle studies of structural, magnetic and elastic properties of orthorhombic rare-earth diaurides intermetallics RAu2 (R=La, Ce, Pr and Eu)
  85. Electron correlation and spin-orbit coupling effects in scandium intermetallic compounds ScTM (TM = Co, Rh, Ir, Ni, Pd, Pt, Cu, Ag and Au)
  86. First-Principles Study of Electronic Structure, Mechanical, and Thermoelectric Properties of Ternary Palladates CdPd3O4 and TlPd3O4
  87. Effects of cobalt substitution on the physical properties of the perovskite strontium ferrite
  88. First-principle studies of the optoelectronic properties of ASnF3 (A = Na, K, Rb and Cs)
  89. Structural, Mechanical and Optoelectronic Properties of Y2M2O7 (M = Ti, V and Nb) Pyrochlores: A First Principles Study
  90. First principle studies of electronic and magnetic properties of Lanthanide-Gold (RAu) binary intermetallics
  91. First-principle studies of the ternary palladates CaPd3O4 and SrPd3O4
  92. First-principles studies of pure and fluorine substituted alanines
  93. First-principles studies of pure and fluorine substituted alanines
  94. Thermoelectric studies of IV–VI semiconductors for renewable energy resources
  95. The Influence of Oxygen Substitution on the Optoelectronic Properties of ZnTe
  96. Theoretical studies of the osmium based perovskites AOsO3 (A=Ca, Sr and Ba)
  97. Structural and magnetic properties of TlTF3 (T=Fe, Co and Ni) by hybrid functional theory
  98. Structural and optoelectronic properties of Mg substituted ZTe (Z=Zn, Cd and Hg)
  99. Theoretical studies of the paramagnetic perovskites MTaO3 (M = Ca, Sr and Ba)
  100. Magneto-electronic studies of the inverse-perovskite (Eu3O)In
  101. Structural, Mechanical and Magneto-Electronic Properties of the Ternary Sodium Palladium and Platinum Oxides
  102. Density functional studies of magneto-optic properties of CdCoS
  103. Magneto-electronic studies of anti-perovskites NiNMn3 and ZnNMn3
  104. First principle optoelectronic studies of visible light sensitive CZT
  105. Conversion of optically isotropic to anisotropic CdSxSe1−x (0⩽x⩽1) alloy with S concentration
  106. Comparison of the electronic band profiles and magneto-optic properties of cubic and orthorhombic SrTbO3
  107. Structural and optoelectronic properties of the zinc titanate perovskite and spinel by modified Becke–Johnson potential
  108. Robust Half-Metallicity and Magnetic Properties of Cubic Perovskite CaFeO3
  109. GGA+U studies of the cubic perovskites BaMO3 (M=Pr, Th and U)
  110. Comparison of band profiles and magnetic properties of the different phases of BaTbO3
  111. Band Profile Comparison of the Cubic Perovskites CaCoO3 and SrCoO3
  112. Electronic structure of cubic perovskite SnTaO3
  113. Theoretical studies of structural and magnetic properties of cubic perovskites PrCoO3 and NdCoO3
  114. Bandgap engineering of Cd1−xSrxO
  115. Investigation of structural and optoelectronic properties of BaThO3