Keywords: E. تابع عملکردی تابع; A. Graphene nanoribbons; B. Electric field; C. Hexagonal boron nitride; E. Density functional theory;
مقالات ISI E. تابع عملکردی تابع (ترجمه نشده)
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Keywords: E. تابع عملکردی تابع; A. Boron–Nitrogen nanoribbon; A. Graphene; D. Electronic property; E. Density functional theory
Tunable electronic properties of CdS nanoribbons by edge effects
Keywords: E. تابع عملکردی تابع; A. CdS; C. Nanoribbon; D. Electronic structure; E. Density functional theory;
Impact of isovalent doping on the formation of the CiOi(SiI)n defects in silicon
Keywords: E. تابع عملکردی تابع; A. semiconductors; E. density functional theory;
Structural phase transition, electronic and elastic properties of rocksalt structure SnAs and SnSb
Keywords: E. تابع عملکردی تابع; A. Superconductor; D. Phase transition properties; D. electronic properties; D. Elastic properties; E. Density functional theory;
First principles study on the electronic and optical properties of B-site ordered double perovskite Sr2MMoO6 (M=Mg, Ca, and Zn)
Keywords: E. تابع عملکردی تابع; A. Double perovskites; D. Electronic structure; D. Absorption coefficient; E. Density functional theory
Surface energy and relaxation in boron carbide (101̄1) from first principles
Keywords: E. تابع عملکردی تابع; C. Surface energy; C. Work of separation; D. Fracture; E. Density functional theory
Electronic structure and surface properties of PrMnO3 (001): A density functional theory study
Keywords: E. تابع عملکردی تابع; A. PrMnO3; D. Electronic structure; D. Surface properties; E. Density functional theory
Defect formation on the GaSb (001) surface induced by hydrogen atom adsorption
Keywords: E. تابع عملکردی تابع; A. Hydrogen; D. Defects; E. Density functional theory; GaSb;
Ab initio study of structural phase transformations and band gap of chalcopyrite phase in AgInTe2 under high pressure
Keywords: E. تابع عملکردی تابع; A. Ternary compound; B. Ab-initio calculation; C. Phase transition; D. High pressure; E. Density functional theory
Tailoring the electronic and optical properties of anatase TiO2 by (S, Nb) co-doping from a DFT plus U calculation
Keywords: E. تابع عملکردی تابع; A. Codoping anatase TiO2; D. Electronic structure; D. Optical properties; E. Density functional theory;
A study of the spin reorientation with t–e orbital hybridization in SmCrO3
Keywords: E. تابع عملکردی تابع; A. Orthochromites; D. Spin reorientation; D. Orbital hybridization; E. Density functional theory
First principle study of CuN, Cu and N-doped anatase TiO2
Keywords: E. تابع عملکردی تابع; A. CuN co-doped TiO2; D. Electronic structure; E. Density functional theory
Electronic structure and thermoelectric properties of Bi2(Te1−xSex)3 compound
Keywords: E. تابع عملکردی تابع; E. Density functional theory; C. Electronic structure; D. Thermoelectric properties; A. Bi2(Te1−xSex)3 compound
Effect of p–d hybridization, structural distortion and cation electronegativity on electronic properties of ZnSnX2 (X=P, As, Sb) chalcopyrite semiconductors
Keywords: E. تابع عملکردی تابع; A. Chalcopyrite; A. Semiconductors; E. Density Functional Theory; E. TB-LMTO
Chemical trend of superconducting transition temperature in hole-doped delafossite of CuAlO2, AgAlO2 and AuAlO2
Keywords: E. تابع عملکردی تابع; A. Semiconductors; C. Delafossite structure; D. Electron–phonon interactions; E. Density functional theory
Interaction of zinc interstitial with oxygen vacancy in zinc oxide: An origin of n-type doping
Keywords: E. تابع عملکردی تابع; A. Semiconductor; C. n-type zinc oxide; D. Native point defect; E. Density functional theory
Computational materials design for superconductivity in hole-doped delafossite CuAlO2 : Transparent superconductors
Keywords: E. تابع عملکردی تابع; A. Semiconductors; C. Delafossite structure; D. Electron–phonon interactions; E. Density functional theory
Functionalization of edge reconstructed graphene nanoribbons by H and Fe: A density functional study
Keywords: E. تابع عملکردی تابع; A. Graphene; D. Functionalization; D. Magnetism; E. Density functional theory
Prediction of the phase transition from ferromagnetic perovskite to non-magnetic post-perovskite in SrRuO3 : A first-principles study
Keywords: E. تابع عملکردی تابع; A. SrRuO3; B. High pressure; D. Phase transition; E. Density functional theory
First-principles study on the structural and electronic properties of AlNCx nanosheet
Keywords: E. تابع عملکردی تابع; A. Nanostructures; D. Electron–electron interactions; D. Electronic band structure; E. Density functional theory
Structure, stability and magnetic moments of the FenCr (n=1–12)(n=1–12) clusters: All-electron density functional theory investigations
Keywords: E. تابع عملکردی تابع; A. Fe–Cr clusters; C. Geometry structure; E. Density functional theory
Structural, electronic and magnetic properties of the 3d transition metal-doped GaN nanotubes
Keywords: E. تابع عملکردی تابع; A. GaN nanotubes; A. Transition-metal atoms; C. Impurities in semiconductors; E. Density functional theory;
Effect of p–d hybridization and structural distortion on the electronic properties of AgAlM2(M=S,Se,Te) chalcopyrite semiconductors
Keywords: E. تابع عملکردی تابع; A. Chalcopyrite; A. Semiconductors; E. Density functional theory; E. TB-LMTO
First-principle study of full Heusler Co2Y Si using PBE0 hybrid functional
Keywords: E. تابع عملکردی تابع; A. Heusler alloys; E. Density functional theory; E. Hybrid exchange correlation functional
Correlation of the applied electrical field and CO adsorption/desorption behavior on Al-doped graphene
Keywords: E. تابع عملکردی تابع; A. Carbon; D. Adsorption; E. Density functional theory
Formation energies of low-indexed surfaces of tin dioxide terminated by nonmetals
Keywords: E. تابع عملکردی تابع; A. Tin dioxide; D. Surface stability; E. Density functional theory;
Electronic and magnetic properties of C-doped Mg3N2: A density functional theory study
Keywords: E. تابع عملکردی تابع; B. C-doped Mg3N2; D. Electronic properties; D. Magnetic properties; E. Density functional theory;
The structures, binding energies and magnetic moments of Cr–C clusters
Keywords: E. تابع عملکردی تابع; A. Clusters; C. Electronic structure; E. Density functional theory
Small FenMn clusters: Magnetic order and magnetic moment
Keywords: E. تابع عملکردی تابع; 61.46.Bc; 31.15.Ew; 36.40.CgA. Iron–Manganese clusters; D. Magnetic ordering; E. Density functional theory
Molecular hydrogen storage in Al-doped bulk graphite with wider layer distances
Keywords: E. تابع عملکردی تابع; 31.15.Ew; 81.05.Tp; 68.45.DaA. Carbon; D. Adsorption; E. Density functional theory
NixPt1âx/Rh(111): A stable surface alloy with enhanced magnetic moments
Keywords: E. تابع عملکردی تابع; 75.70.Rf; 75.70.Ak; 71.15.Mb; 68.35.bd; A. Magnetic films; A. Surfaces and interfaces; A. Surface alloys; E. Density functional theory;
Electronic properties of chalcopyrite CuAlX2(X=S,Se,Te) compounds
Keywords: E. تابع عملکردی تابع; 70; 71.15.Ap; 71.1A. Chalcopyrite; A. Semiconductors; D. Electronic structure; E. Density functional theory
First-principles studies on the electronic and optical properties of CeCl3 and CeBr3
Keywords: E. تابع عملکردی تابع; 71.15.Mb; 71.20.-b; 74.25.Gz; 78.20.CiD. Electronic structure; D. Optical properties; D. Dielectric function; E. Density functional theory
Structures, binding energies and magnetic moments of small iron clusters: A study based on all-electron DFT
Keywords: E. تابع عملکردی تابع; 31.15.Ar; 31.15.Ew; 36.40.CgA. Iron clusters; E. First-principles calculations; E. Density functional theory
The conductance of SnO2 small nanowires: A study based on density functional and scattering theories
Keywords: E. تابع عملکردی تابع; 79.60.Jv; 31.15.EwA. Nanowires; A. Tin oxide; E. Density functional theory
Density functional studies on the ferromagnetic properties of (Zn,Cr)Te
Keywords: E. تابع عملکردی تابع; 71.20.−b; 71.15.NcA. Diluted magnetic semiconductor; A. (Zn,Cr)Te; E. Density functional theory
Influence of sublayer atoms on Si(100) surface reconstructions
Keywords: E. تابع عملکردی تابع; 68.35.Bs; 82.20.Bc; 82.20.WtA. Si(100) surface; D. Surface reconstruction; D. Sublayer; E. Density Functional theory; E. Molecular dynamic simulation
Full-relativistic calculation of electronic structure of Zr2AlC and Zr2AlN
Keywords: E. تابع عملکردی تابع; 31.15.Ew; 71.15.Mb; 74.25.Jb; 71.20.Be; 81.65.MqA. Transition metals compounds; D. Electronic structure; E. Density functional theory; E. Local density approximation
Behavior of hydrogen atom at Nafion-Pt interface
Keywords: E. تابع عملکردی تابع; 68.43.Bc; 73.40.âc; 82.35.Gh; 82.47.Nj; A. Polymer electrolyte fuel cell; A. Anode electrode; A. Hydrogen; A. Proton; A. Nafion; A. Pt; A. Interface; D. Electron transfer; E. Density functional theory;