Keywords: 2D; Two-Dimensional; 2DEG; Two-Dimensional Electron Gas; 2DPS; Two-Dimensionally-Periodic Slab; 3D; Three-Dimensional; AES; Auger Electron Spectroscopy; AFM; Atomic Force Microscopy; ARUPS; Angle-Resolved Ultraviolet Photoemission Spectroscopy; B3LYP; Bec
مقالات ISI (ترجمه نشده)
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Keywords: Density functional theory; Sequence of generalized eigenproblems; FLAPW; Block iterative eigensolvers; Eigensolver performance;
High-performance generation of the Hamiltonian and Overlap matrices in FLAPW methods
Keywords: Density functional theory; High-performance computing; Dense linear algebra; Matrix generation; Performance portability; FLAPW; FLEUR;
Theoretical and experimental investigations of the structural, magnetic, electronic, and electrical properties of olivine LiFePO4
Keywords: LiFePO4 battery; FLAPW; DOS; Néel temperature
Theoretical investigations of Co2Mn1-xCrxSn and Co2MnSn1-ySiy pseudo-ternary alloys: First principles calculations
Keywords: DFT; FLAPW; Half metallicity; Magnetism
Electronic structure and linear optical properties of Sr2CdWO6 through Modified Becke-Johnson potential
Keywords: FLAPW; MBJ potential; Band structure; Optical dielectric functions;
First principle study of MF2 (M = Mg, Ca, Sr, Ba, Ra) compounds
Keywords: FLAPW; Dialkali fluorides; mBJ; Electron density; Optical properties
Spin reorientation transition of Fe/FeCo/Cu(001) and Fe/FeCo/Co/Cu(001)
Keywords: Spin reorientation; FeCo; FLAPW;
Couplings and interface effects on magnetic and electronic properties in binary Ni/Cu superlattices
Keywords: Ab-initio; DOS; FLAPW; Superlattice; Monte Carlo simulations; Exchange interaction; Critical temperature; Magnetic hysteresis;
Correlations in sequences of generalized eigenproblems arising in Density Functional Theory
Keywords: Density Functional Theory; Sequence of generalized eigenproblems; FLAPW; Eigenproblem correlation;
Ab-initio study for the correlation effect on the magneto-optical properties of Co-based full Heusler alloys
Keywords: Heusler alloys; Magneto-optical effect; Ab-initio; FLAPW
Magnetocrystalline anisotropy energy and spin polarization of Fe3Si in bulk and on Si(001) and Si(111) substrates
Keywords: Spintronics; Fe3Si; FLAPW; Surface/interface; Magnetocrystalline anisotropy; Spin polarization; Density of states
Electronic structure calculations and optical properties of a new organic-inorganic luminescent perovskite: (C9H19NH3)2PbI2Br2
Keywords: Absorption; Photoluminescence; Exciton; Electronic structure calculations; DFT; FLAPW;
Magnetism in boron nitride monolayer: Adatom and vacancy defect
Keywords: Defect induced magnetism; Hexagonal boron nitride; FLAPW;
Study on the ground state of NiO: The LSDA (GGA)+U method
Keywords: 71.15.Ap; 71.20.−b; 71.27.+aNiO; FLAPW; GGA+U; LSDA+U
Theoretical study of magnetism and electronic structure of Fe3/Crn(1Â 1Â 0) superlattices
Keywords: Electronic structure; Magnetism; FLAPW;
Thickness and strain dependent magnetic anisotropy of ultrathin Fe/Ni films
Keywords: 75.30.Gw; 75.70.-i75.70.-i; 75.70.AkMagnetic anisotropy; FLAPW; Strain effect; Spin reorientation transition; Fe/Ni/Cu(0 0 1)
First-principles study: Effect of relaxation on the geometrical structure of La0.5Co4Sb12
Keywords: First-principles; Relaxation; Electronic structure; FLAPW;
Magnetic anisotropy and X-ray magnetic circular dichroism of MnNi surface alloy: Ab initio studies
Keywords: Perpendicular magnetic anisotropy; MnNi surface alloy; XMCD; FLAPW;
First-principles study on the structure and elasticity of LaNi5 and LaNi4.25Al0.75
Keywords: Elastic constant; FLAPW; GGA; LaNi4.25Al0.75; Electronic structure
Magnetic phase of ultrathin V films on FCC Co(0Â 0Â 1) and X-ray magnetic circular dichroism
Keywords: 75.90.âi; 75.25.+z; 75.70.Ak; XMCD; FCC Co(1Â 1Â 0); Ultrathin V film; FLAPW;
Perpendicular magnetic anisotropy of V/Co(0 0 1)
Keywords: Perpendicular magnetic anisotropy; V/Co(0Â 0Â 1); FLAPW;
Ab initio study of the electronic structure of Sr2FeMoO6 double perovskites presenting oxygen vacancies or/and antisite imperfections
Keywords: Antisite imperfections; FLAPW; Magnetoresistance; Magnetic oxide
First-principles study of electronic and geometrical structures of semiconducting β-FeSi2 with doping
Keywords: FLAPW; First-principles; Electronic band structure; Thermoelectric properties
High temperature ferromagnetism of Si/MnAs multilayers grown by molecular beam epitaxy
Keywords: 75.50.D; 75.70.C; 81.15.H; Ferromagnetism; Si/MnAs; Multilayer; Molecular beam epitaxy; FLAPW;
Change in the electron structure caused by C, N and H atoms in iron and its effect on their interaction with dislocations
Keywords: Iron alloys; FLAPW; Internal friction; Dislocation mobility; Hydrogen embrittlement; Brittle-to-ductile transition