Electronic properties of Cr-, B-doped and codoped SrTiO3
Keywords: تراکم دولتی; SrTiO3; DFT+U; Density of states; Electron localization function;
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Spatially-resolved studies on the role of defects and boundaries in electronic behavior of 2D materials
Keywords: تراکم دولتی; 0D; zero-dimensional; 1D; one dimensional; 2D; two-dimensional; 3D; three-dimensional; AFM; atomic force microscope; BL; bilayer; CVD; chemical vapor deposition; DFT; density functional theory; dI/dV; differential tunneling conductance; DOS; density of st
Reflectivity and refractivity index enhancement in H doped ZnS graphene sheet: A first-principles study
Keywords: تراکم دولتی; Density functional theory; Dielectic function; Reftactive index; Reflectivity; Density of states;
Temperature and composition dependent density of states extracted using overlapping large polaron tunnelling model in MnxCo1âxFe2O4 (x=0.25, 0.5, 0.75) nanoparticles
Keywords: تراکم دولتی; Coprecipitation; Ferrites; Electrical properties; Density of states; Overlapping large polaron tunnelling;
Nano-micro-porous skutterudites with 100% enhancement in ZT for high performance thermoelectricity
Keywords: تراکم دولتی; ZT; Figure of Merit; PGEC; Phonon Glass Electron Crystal; CIP; Cold Isostatic Press; XRD; X-ray Diffraction; SPS; Spark Plasma Sintering; DSC; Differential Scanning Calorimetry; Cp; Heat Capacity; SEM; Scanning Electron Microscope; LDA; Local Density Appr
Investigation of electronic properties and spin-orbit coupling effects on passivated stanene nanosheet: A first-principles study
Keywords: تراکم دولتی; Nanosheet; Stanene; Stability; Band structure; Density of states;
Adsorption of NO2 molecules on armchair phosphorene nanosheet for nano sensor applications - A first-principles study
Keywords: تراکم دولتی; Phosphorene; NO2; Nanosheet; Molecular device; Density of states;
Electronic, optical and magnetic properties of Co, Fe and Ni doped (ZnX)6; (XÂ =Â O, S & Se) quantum dots - A DFT study
Keywords: تراکم دولتی; Density of states; Absorption spectra; Electron transition map; Magnetic susceptibility; Quantum dots;
Benchmark study of UV/Visible spectra of coumarin derivatives by computational approach
Keywords: تراکم دولتی; Benchmarking; Coumarin; UV/Vis spectra; DFT; Density of states; Geometry optimization;
CO and NO monitoring using pristine germanene nanosheets: DFT study
Keywords: تراکم دولتی; Germanene; CO; NO; Molecular device; Density of states; Transmission;
Substitutional Co dopant on the GaAs(110) surface: A first principles study
Keywords: تراکم دولتی; Density of states; Electronic structures; Scanning tunneling spectroscopy; Surface; Local density of states
Experimental investigation on anisotropic characteristic of YBa3B9O18
Keywords: تراکم دولتی; Electron energy-loss spectra; Optical crystal; Anisotropy; Borate; Density of states
First-Principles Investigation on Electronic Structure of Bi2Se3 Thin Film and the Films Doped with Pb
Keywords: تراکم دولتی; Bi2Se3 film; Pb dopant; energy bands; density of states;
The theoretical-cum-statistical approach for the investigation of reaction NO2 + O(3P) â NO + O2 using SCTST and a full anharmonic VPT2 model
Keywords: تراکم دولتی; Density of states; Anharmonic coefficients; SCTST; VPT2; Coupled vibrational modes; CRP;
Electronic structure and magnetic properties of the Fe16N2 doped with Ti
Keywords: تراکم دولتی; Electronic band structure; Magnetic moments; Hyperfine fields; Density of states
Tunable electronic and magnetic properties of a MoS2 monolayer with vacancies under elastic planar strain: Ab initio study
Keywords: تراکم دولتی; Molybdenum disulfide; Vacancy; Planar tensile strain; First-principles studies; Density of states; Magnetic moment
Chemisorption of NO on Pt-decorated graphene as modified nanostructure media: A first principles study
Keywords: تراکم دولتی; Nanostructure sensor; Pt-decorated graphene; Density functional study; Gas sensor; Density of states;
The effects of Br dopant on the photo-catalytic properties of Bi2WO6
Keywords: تراکم دولتی; Bi2WO6; Br-doping; Photo-catalyst; Band structure; Density of states
Effect of electron-electron correlation and site disorder on the magnetic moment and half-metallicity of Co2FeGa1âxSix alloys
Keywords: تراکم دولتی; Full Heusler alloys; Half-metal; ab initio calculations; Density of states; Total magnetic moment;
Defect modification in ZnInSnO transistor with solution-processed Al2O3 dielectric by annealing
Keywords: تراکم دولتی; Annealing; Interface; Density of states; Two-dimensional numerical simulation
Investigation on transport property of In2O3 molecular device — A first-principles study
Keywords: تراکم دولتی; Indium oxide; Molecular device; Density of states; Electron density; Band structure
Optical band gap tuning of Sb-Se thin films for xerographic based applications
Keywords: تراکم دولتی; Chalcogenide; Thin film; Optical band gap; Density of states
Boron-substitution and defects in B2-type AlNi compound: Site-preference and influence on structural, thermodynamic and electronic properties
Keywords: تراکم دولتی; Electronic structure; Density of states; Intermetallic compound; Enthalpies of reaction; Defects and impurities; Boron doped AlNi
Structural stability of ultra-incompressible Mo2B: A combined experimental and theoretical study
Keywords: تراکم دولتی; Transition metal semiboride; Pressure; X-ray diffraction; Electronic structure; Structural stability; Density of states; Mo2B
Drastic changes of electronic structure and crystal chemistry upon oxidation of SnII2TiO4E2 into SnIV2TiO6: An ab initio study
Keywords: تراکم دولتی; Sn valence; Electron lone pair; DFT; ELF; Equation of states; Density of states;
Electronic structure studies of chemically synthesized MgFe2O4 nanoparticles
Keywords: تراکم دولتی; Nanoparticles; Electronic structure; Density of states; Crystallization
The group VA element non-compensated n-p codoping in CuGaS2 for intermediate band materials
Keywords: تراکم دولتی; Solar energy; Intermediate band; Band structure; Density of states; Optical absorption; Phase stability; Formation energy;
Theoretical study on temperature effect of electronic structure and spin state in LaCoO3 by using density functional theory
Keywords: تراکم دولتی; LaCoO3; Spin state; Temperature effect; X-ray absorption spectra; Density of states; Density functional theory;
Molecular mechanisms for initial step of methanol dehydrogenation on metal surface
Keywords: تراکم دولتی; Transition state; Surface energy; d-electron; Density of states;
First-principles study on electronic properties and lattice structures of WZ-ZnO/CdS interface
Keywords: تراکم دولتی; First-principles calculation; WZ-ZnO/CdS interface; Density of states; Interface bonding energy; Interface states
Surface study of gallium- and aluminum- doped graphenes upon adsorption of cytosine: DFT calculations
Keywords: تراکم دولتی; Al-doped graphene; Ga-doped graphene; Density of states; Cytosine; Adsorption;
Experimental and first-principles DFT study on oxygen vacancies on cerium dioxide and its effect on enhanced photocatalytic hydrogen production
Keywords: تراکم دولتی; First principle; DFT; CASTEP; Cerium dioxide; Density of states; Photocatalysis
Syntheses, crystal Structures and electronic Structures of new metal chalcoiodides Bi2CuSe3I and Bi6Cu3S10I
Keywords: تراکم دولتی; Metal chalcoiodide; Crystal structure; Electronic band structure; Density of states; Seebeck coefficient; Electrical conductivity; Thermal conductivity
A DFT study of ethanol adsorption and decomposition on α-Al2O3(0 0 0 1) surface
Keywords: تراکم دولتی; Ethanol decomposition; DFT; Ethylene; Ethoxy; Density of states;
Investigations of the drift mobility of carriers and density of states in nanocrystalline CdS thin films
Keywords: تراکم دولتی; Thin films; CPM; TOF; Density of states; Urbach energy
Effect of Si substitution on structural, electronic and optical properties of YNi4Si-type DyNi5−xSix (x=0, 1, 2) compounds
Keywords: تراکم دولتی; Structural properties; Density of states; Optical properties; LSDA+U approximation; YNi4Si-type DyNi5−xSix (x=0, 1, 2) compounds
Consideration about the synthesis pressure effect on lattice defects of Mg2Si using 1st principle calculations
Keywords: تراکم دولتی; Silicide; Electronic energy; Mg2Si; Defect; Ab-initio calculations; Density of states;
Atomic diffusion mediated by vacancy defects in pure and transition element (TM)-doped (TMÂ =Â Ti, Y, Zr or Hf) L12 Al3Sc
Keywords: تراکم دولتی; AS; antistructure sublattice mechanism; ASB; antistructure bridge mechanism; CI-NEB; climbing image nudged elastic band method; DFT; density functional theory; DOS; density of states; GGA; generalized gradient approximation; MEP; minimum energy paths; NNJ
Effect of carrier number in density of states and quantum capacitance of with and without disorder GNR-FET on drain current
Keywords: تراکم دولتی; Density of states; Drain current; Grapheme nanoribbon; Quantum capacitance; Steady state;
Density functional theory study of LiFeTiO4
Keywords: تراکم دولتی; Li ion battery; LiFeTiO4; Density functional theory; Volume strain; Density of states; Intercalation/de-intercalation voltage
First principles design of Li functionalized hydrogenated h-BN nanosheet for hydrogen storage
Keywords: تراکم دولتی; Hydrogenated h-BN sheet; Hydrogen storage; Density functional theory; Density of states; Molecular dynamics;
Magnetic interactions and electronic structure of Ni-Mn-In
Keywords: تراکم دولتی; 71.15.Nc; 81.30.Kf; Magnetic properties; Density of states; Magnetic shape memory alloy; Martensite transition; Korriga-Kohn-Rostoker method;
O2 adsorption on MO2 (MÂ =Â Ru, Ir, Sn) films supported on rutile TiO2(1Â 1Â 0) by DFT calculations: Probing the nature of metal oxide-support interaction
Keywords: تراکم دولتی; Rutile oxide; Support effect; Monolayer dispersion; Bader charge; Density of states;
Electronic properties and chemical bondings of CHNO compounds
Keywords: تراکم دولتی; Density functional theory; C–H–N–O compounds; Density of states; Chemical bonding
Modified N-doped TiO2 anatase nanoparticle as an ideal O3 gas sensor: Insights from density functional theory calculations
Keywords: تراکم دولتی; Density functional theory; TiO2 nanoparticle; O3; Density of states; Adsorption;
The improvement of hole transport property and optical band gap for amorphous Cu2O films
Keywords: تراکم دولتی; Amorphous Cu2O; Hole transport behavior; Density of states; Blue shift;
Study of structural and electronic properties of the silanone group as bulk defect in amorphous SiO2
Keywords: تراکم دولتی; Silanone group; Molecular dynamics; First principles; Density of states
Dye-sensitized solar cell based on spray deposited ZnO thin film: Performance analysis through DFT approach
Keywords: تراکم دولتی; ZnO; Evans blue; Dye sensitized solar cell; Density functional theory; Density of states
Spray deposited ZnO and Ga doped ZnO based DSSC with bromophenol blue dye as sensitizer: Efficiency analysis through DFT approach
Keywords: تراکم دولتی; GZO; Bromophenol Blue; Dye sensitized solar cell; Density functional theory; Density of states
First-principles study on band structure and transport property of GaP nanoribbon
Keywords: تراکم دولتی; Gallium phosphide; Band structure; Electron density; Transport property; Density of states