All Stories

  1. Resistivity of all famous superhydrides in one graph
  2. Organic compounds in metallic hydrogen
  3. Novel hard and unusual superconducting monoclinic phase of FeB2C2: An ab initio evolutionary study
  4. Structural phase transition of G-type antiferromagnetic SrMnO3 under pressure
  5. Impact of Electron-Phonon Coupling on Graphene Intercalation Compounds from Self Energy: Polynomial Models Selection
  6. Analytic solutions of Eliashberg gap equations at superconducting critical temperature
  7. Superconductivity in monolayer Janus Titanium-sulfurhydride (TiSH) at ambient pressure
  8. Stability, Chemical Bonding, and Electron Lone Pair Localization in AsN at High Pressure by Density Functional Theory Calculations
  9. Superconductivity and electron self-energy in tungsten-sulfur-hydride monolayer
  10. Analysis of superconducting critical temperature using numerical method
  11. Simplified models for electron-phonon interactions in materials: insights from theory and experimental data
  12. Effect of pressure on superconductivity of LaBi3
  13. Electron-phonon coupling in La3In under pressure
  14. Ab-initio study and atomistic spin model simulations of Cr2O3 thin films
  15. Classification of superconducting transition temperature over 150K of metal polyhydrides using support vector machine
  16. Erratum to: In search for near-room-temperature superconducting critical temperature of metal superhydrides under high pressure: A review
  17. Band topology resisted spin-state evolution of perovskite ACoO3 ...
  18. Roles of optical phonons and logarithmic profile of electron-phonon coupling integration in superconducting Sc0.5Y0.5H6 superhydride under pressures
  19. Presence and absence of intrinsic magnetism in graphitic carbon nitrides designed through C–N–H building blocks
  20. Effect of Pressure on Superconductivity of Labi3
  21. Stability and electronic structure of magnesium hydride and magnesium deuteride under high pressure
  22. Structural, thermodynamic, electronic, and magnetic properties of superconducting FeSe–CsCl type: Ab initio searching technique with van der Waals corrections
  23. Effect of lattice polarisability in optical properties of methylammonium lead iodide by modified Becke-Johnson functionals and Bethe-Salpeter equation
  24. Modifying Electronic and Elastic Properties of 2-Dimensional [110] Diamond by Nitrogen Substitution
  25. Effects of Mg substitution on electronic properties of CaF2
  26. Data-driven analysis of the rotational energy landscapes of an organic cation in a substituted alloy perovskite
  27. Impact of the polar optical phonon and alloy scattering on the charge-carrier mobilities of FA0.83Cs0.17Pb(I1−xBrx)3 hybrid perovskites
  28. Preferred oriented cation configurations in high pressure phases IV and V of methylammonium lead iodide perovskite
  29. Ternary compound MgCaH12 with near room temperature superconductivity
  30. Roles of nitrogen substitution and surface reconstruction in stabilizing nonpassivated single-layer diamond
  31. The minimal supercells approach for ab-initio calculation in 2D alloying transition metal dichalcoginides with special quasi-random structure
  32. Superconductivity of superhydride CeH10 under high pressure
  33. In search for near-room-temperature superconducting critical temperature of metal superhydrides under high pressure: A review
  34. Structural Phase Transitions, Electronic Properties, and Hardness of RuB4 under High Pressure in Comparison with FeB4 and OsB4
  35. Polaron transport in hybrid CH3NH3PbI3 perovskite thin films
  36. Raman spectroscopy on hydrogenated graphene under high pressure
  37. Effect of formamidinium cation on electronic structure of formamidinium lead iodide
  38. High-pressure phases induce H-vacancy diffusion kinetics in TM-doped MgH2: Ab initio study for hydrogen storage improvement
  39. Organic Molecule Orientations and Rashba–Dresselhaus Effect in α-Formamidinium Lead Iodide
  40. Phase stabilities and vibrational analysis of hydrogenated diamondized bilayer graphenes: A first principles investigation
  41. Theoretical predictions for low-temperature phases, softening of phonons and elastic stiffnesses, and electronic properties of sodium peroxide under high pressure
  42. Effect of pressure on the structure stability, electronic structure and band gap engineering in Zn16O1S15
  43. The crucial role of density functional nonlocality and on-axis CH3NH3 rotation induced I2 formation in hybrid organic-inorganic CH3NH3PbI3 cubic perovskite
  44. Theoretical aspects in structural distortion and the electronic properties of lithium peroxide under high pressure
  45. Structural phase transitions of Ga(Mn)N under high pressure
  46. Effect of Pressure on the Stability and Electronic Structure of ZnO0.5S0.5 and ZnO0.5Se0.5
  47. Mechanical and Electronic Properties of Carbon Nitride Methanediide under High Pressure
  48. Structural, electronic, optical and mechanical properties of InP alloyed with Zn, Si, Sn and S under pressure: First-principles calculation
  49. Atomistic tight-binding theory of excitonic splitting energies in CdX(X = Se, S and Te)/ZnS core/shell nanocrystals
  50. Superhard Semiconducting Phase of Osmium Tetraboride Stabilizing at 11 GPa
  51. Pressure effects on hydrogen atoms near the metal plane in the HCP phase of rare-earth metal trihydrides
  52. Strong influence of off-site symmetry positions of hydrogen atoms in ScH3 hcp phases
  53. Existence of the β-tin structure in Sr: First evidence from computational approach
  54. Electron transport properties inm-plane andc-plane AlN/GaN heterostructures with interface roughness and anisotropic in-plane strain scatterings
  55. Ab initio study of electronic density of state and photoabsorption of Ga1−xMnxAs under pressure
  56. Role of Symmetry in Coupled Localized Surface Plasmon Resonance of a Nanosphere Pair
  57. Structural and mechanical properties of GaAs under pressure up to 200 GPa
  58. The hcp to fcc transformation path of scandium trihydride under high pressure
  59. Hydrogen adsorption of Li functionalized Covalent Organic Framework-366: An ab initio study
  60. Description of low temperature bandtail states in two-dimensional semiconductors using path integral approach
  61. Phase stability and superconductivity of strontium under pressure
  62. Stable structures and electronic properties of 6-atom noble metal clusters using density functional theory
  63. Evidence of a medium-range ordered phase and mechanical instabilities in strontium under high pressure
  64. Ab initio calculation of high pressure phases and electronic properties of CuInSe2
  65. The effects of Na on high pressure phases of CuIn0.5Ga0.5Se2fromab initiocalculation
  66. Two-dimensional electron transport in MgZnO/ZnO heterostructures: role of interface roughness
  67. Interface roughness effect on density of states and mobility of narrow Si/Si1−xGexquantum wells: path-integral approach
  68. Ab Initio Study of Molecular Hydrogen Adsorption in Covalent Organic Framework-1
  69. Analytic expression for electronic density of states in random media with weak scattering potential
  70. High pressure structural phase transitions in Sr fromab initiocalculations
  71. Internal Vibrations of the Li(NH3)4+ Complex Analyzed from Ab Initio, Density Functional Theory, And the Classical Spring Network Model
  72. Melting of Na at high pressure fromab initiocalculations
  73. Effect of interface roughness on the density of states of finite barrier height quantum wells
  74. Model of saturated lithium ammonia as a single-component liquid metal
  75. Application of entropy calculations to the determination of transition temperature in zirconium
  76. EFFECT OF CHARGE–PLASMON INTERACTION TO THE EFFECTIVE MASS OF A CHARGED PARTICLE IN SOLIDS
  77. Application of Feynman path integration to the electron–plasmon interaction
  78. Molecular dynamics study of vibrational entropy in bcc and hcp zirconium
  79. Energetic Particle Observations during the 2000 July 14 Solar Event
  80. How Do Martensitic Twin Boundaries Move?
  81. Atomistic simulation of shear in a martensitic twinned microstructure
  82. Calculation of anomalous phonons and the hcp-bcc phase transition in zirconium
  83. Twinning Deformation in Martensite Microstructure
  84. Simulation of martensitic microstructural evolution in zirconium
  85. Evolution of Microstructure in the BCC-HCP Martensitic Phase Transition in Zirconium