All Stories

  1. Raman spectroscopy of two-dimensional material under high pressure: Black phosphorus ultrathin film, phosphorene
  2. Electronic properties and applications of MXenes: a theoretical review
  3. Nearly free electron states in MXenes
  4. OH-terminated two-dimensional transition metal carbides and nitrides as ultralow work function materials
  5. Focus on materials science of topological insulators and superconductors
  6. Trends in electronic structures and structural properties of MAX phases: a first-principles study on M2AlC (M = Sc, Ti, Cr, Zr, Nb, Mo, Hf, or Ta), M2AlN, and hypothetical M2AlB phases
  7. Two-dimensional molybdenum carbides: potential thermoelectric materials of the MXene family
  8. Polymerization of Tetracyanoethylene under Pressure
  9. The oxygen migration in the apatite-type lanthanum silicate with the cation substitution
  10. Review paper on MXene studies
  11. Virtual-crystal approach to aluminum-avoidance materials: A first-principles density-functional calculation of micas
  12. Position preference and diffusion path of an oxygen ion in apatite-type lanthanum silicate La9.33Si6O26: a density functional study
  13. Cluster size dependence of double ionization energy spectra of spin-polarized aluminum and sodium clusters: All-electron spin-polarizedGW+T-matrix method
  14. Graphenelike surface boron layer: Structural phases on transition-metal diborides (0001)
  15. Quasiparticle energy spectra of alkali-metal clusters: All-electron first-principles calculations
  16. Effects of deformation on the electronic structure of a single-walled carbon nanotube bundle
  17. First principlesT-matrix calculations for Auger spectra of hydrocarbon systems
  18. Ab initio calculation of chain structures in chalcohalide glasses
  19. Ab initiostudy of monoclinic iridium nitride as a high bulk modulus compound
  20. Marcasite osmium nitride with high bulk modulus: First-principles calculations
  21. Density-functional electronic structure calculations for native defects and Cu impurities in CdS
  22. First-principles study of the (001) surface of cubic BaZrO3 and BaTiO3
  23. First-principles study of the (001) surface of cubicCaTiO3
  24. Band-Structure Theory for the Insulating Phase of the Thio-Spinel Transition-Metal Compound, CuIr2S4
  25. Stability of rutile-type TiO2under high pressure
  26. Revealing properties of single-walled carbon nanotubes under high pressure
  27. A first-principles study on initial processes of a Ni adatom on the H-terminated Si(0 0 1)-(2×1) surface
  28. Compressibility and Polygonization of Single-Walled Carbon Nanotubes under Hydrostatic Pressure
  29. Fluorine atoms in AlAs, GaAs, and InAs: Stable state, diffusion, and carrier passivation
  30. Calculations of the potential-energy surface for dissociation process ofO2on the Al(111) surface
  31. Dissociation process of O2 on the Al(111) surface
  32. Theory of adsorption and diffusion of Si adatoms on H/Si(100) stepped surface
  33. Adsorption of the oxygen to the Al (111) surface
  34. First-principles calculation on diffusion of Si adatoms on H/Si(001)-(2×1) surface
  35. Theoretical Study on the Pressure-Induced Instability of the B1 structure of Ionic Materials.
  36. Ab-Initio Investigations on Diffusion of Halogen Atoms in GaAs
  37. Adsorption and Diffusion of Si Atoms on the H-Terminated Si(001) Surface: Si Migration Assisted by H Mobility
  38. Theoretical investigation on δ doping of Se atoms in GaAs
  39. Band structure and transport properties ofCrO2
  40. Diffusion of Si Adatoms on H-Terminated Si(001) Surfaces
  41. Lattice distortion of NiO under high pressure
  42. Pseudopotential Method in the First-principles Electronic Structure Calculation.
  43. First-Principles Calculations Of Diffusion Of Chlorine Atoms In GaAs
  44. Abinitiooptimized pseudopotential calculations of magnetic systems
  45. Ab Initio Study of Cl Impurity at GaAs Surfaces
  46. New acceptor-related compensation mechanisms in wide band gap semiconductors
  47. New acceptor-related compensation mechanisms in wide band gap semiconductors
  48. Ab-initio Molecular Dynamics Study on Impurities and Defects.
  49. Electronic States and Structures of Hydrogen in Crystalline Si.
  50. Li impurity in ZnSe: Electronic structure and the stability of the acceptor
  51. Density-Functional Molecular-Dynamics Method
  52. Electronic Structure of Hydrogen and Shallow Acceptor Complexes in Silicon
  53. ELECTRONIC STRUCTURE CALCULATIONS FOR MATERIALS DESIGN
  54. DENSITY-FUNCTIONAL MOLECULAR-DYNAMICS STUDY ON DEFECTS IN ALUMINUM
  55. Electronic band structure of YBa2Cu4O8
  56. The Electronic Structure and Aromic Configuration of Hydrogen in Silicon
  57. Electron-Phonon Interaction and Anisotropic Mobility in Black Phosphorus
  58. High Pressure Phase of Arsenic and Antimony
  59. Revised Results for the Band Properties of Black Phosphorus
  60. Strucrural Stability and Band Structure of the Metallic Phase of Phosphorus
  61. Growth of YBa2Cu3O7-δSingle Crystals
  62. Isotope Effect in Superconducting YBa2Cu3O7-δSystem
  63. The Energy Band Structure of Black Phosphorus and Angle-Resolved Ultraviolet Photoelectron Spectra
  64. Bond Charges and Crystal Pseudopotential in Black Phosphorus