Keywords: Band structure calculations; Abinit; Thin films; Residual stress; Refractive index;
مقالات ISI (ترجمه نشده)
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Keywords: Density Functional Theory; ABINIT; Projector augmented-wave; Chebyshev filtering; LOBPCG; Woodbury formula;
Generation of Projector Augmented-Wave atomic data: A 71 element validated table in the XML format
Keywords: PAW atomic data; ATOMPAW; ABINIT
First principles modeling of boron-doped carbon nanotube sensors
Keywords: Doping; Single-walled carbon nanotubes; Ab initio; ABINIT; Simulation; Density of states; Gas sensors;
Accurate quantum–mechanical evaluation of the electric polarization of periodic solids using a multi-step method
Keywords: Polarization; Berry phase; Density-functional theory; ABINIT
Ab initio simulations of doped single-walled carbon nanotube sensors
Keywords: Doping; Single-walled carbon nanotubes; Ab initio; ABINIT; Simulation; Density of states; Gas sensors; Density functional theory;
Origin of the 330Â nm absorption band and effect of doping Yb in LiYF4 crystals
Keywords: LiYF4 crystal; ABINIT; F and VF color centers; Doping; Absorption bands;
Ab initio calculations of electronic structures of LiYF4 crystals containing F-type color centers
Keywords: 61.72.Ji; 61.72.Bb; 71.15.MbLiYF4 crystal; F-type color centers; ABINIT; Absorption bands
Ab-initio study on the electronic structures of LiLuF4 crystal containing F and F2 color centers
Keywords: 61.72.Ji; 61.72.Bb; 71.15.Mb; 71.20.PsLiLuF4; Absorption bands; ABINIT; DV-Xα; F-type center
Ab initio study electronic structures of LiYF4 crystal containing interstitial oxygen atoms
Keywords: 61.72.Ji; 61.72.Bb; 71.15.MbLiYF4 crystal; Lattice relaxation; Interstitial oxygen atoms; ABINIT; Absorption band
Ab initio lattice relaxation and electronic structures of LiYF4 crystals containing VF color center
Keywords: 61.72.Ji; 61.72.Bb; 71.15.MbLiYF4 crystal; Absorption band; Lattice relaxation; VF color center; ABINIT
Elasticity and Raman and infrared spectra of MgAl2O4 spinel from density functional perturbation theory
Keywords: Spinel; MgAl2O4; Post-spinel; Calcium titanate; Calcium ferrite; Elasticity; Raman; Spectroscopy; Density-functional theory; Density functional perturbation theory; Lattice dynamics; Ab initio; ABINIT
Large-scale ab initio calculations based on three levels of parallelization
Keywords: 71.15.DxDensity functional theory; ABINIT; Eigenvalue; LOBPCG; SCALAPACK; FFT; Parallelization; MPI; Supercomputing