Keywords: ساختار باند; Cadmium sulfide; Diethylenetriamine; Band-structure; Photocatalytic activity; H2 production;
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Keywords: ساختار باند; Monolayers; Ab initio calculations; Band-structure; Electronic structure;
Keywords: ساختار باند; NiS thin films; Crystal structure; Hall effect; Ab initio calculations; Band-structure
Keywords: ساختار باند; Double-walled carbon nanotubes; Band-structure; Carrier transport;
Bipartite stripe-like order of magneto-crystalline structure in Fe-based superconductors
Keywords: ساختار باند; Magnetic structures; Superconductivity; Spin-density waves; Band-structure; Ab initio calculations;
Adsorption of gas molecules on armchair AlN nanoribbons with a dangling bond defect by using density functional theory
Keywords: ساختار باند; Monolayers; Electronic properties; Ab initio calculations; Adsorption; Band-structure;
Electronic structure and optical properties of β-RbSm(MoO4)2 from spin polarization calculations: DFT+U
Keywords: ساختار باند; Electronic materials; Inorganic compounds; Optical materials; Ab initio calculations; Band-structure; Crystal structure;
Revealing the transport properties of the spin-polarized βâ²-Tb2(MoO4)3: DFT+U
Keywords: ساختار باند; Electronic materials; Inorganic compounds; Ab initio calculations; Band-structure; Transport properties;
Electronic band structure and related properties of Rb2ZnCl4 crystals at different hydrostatic pressures
Keywords: ساختار باند; Insulators; Ab initio calculations; Band-structure; Elastic properties; Optical properties; CASTEP;
Pressure effect on the structural and electronic properties of CuInS2
Keywords: ساختار باند; Semiconductors; Electronic structure; Ab-initio calculations; Band-structure;
A computational study of magnetic exchange interactions of 3d and 4f electrons in Ti-Ce co-doped AlN
Keywords: ساختار باند; Nitrides; Ab initio calculations; Band-structure; Magnetic properties
Elastic, electronic and magnetic properties of new oxide perovskite BaVO3: A first-principles study
Keywords: ساختار باند; Magnetic materials; Oxides; Ab initio calculations; Band-structure; Elastic properties; Magnetic properties;
Enhanced reduction of copper oxides via internal heating, selective heating, and cleavage of Cu-O bond by microwave magnetic-field irradiation
Keywords: ساختار باند; Oxides; Copper oxide; Powder metallurgy; Powder diffraction; Band-structure;
Opto-electrical properties of ZnO:Al powders prepared in a micro drop fluidized reactor
Keywords: ساختار باند; Oxides; Semiconductors; Band-structure; Defects; Optical properties; Electrical properties;
The structural, electrical and optical properties of Mg-doped ZnO with different interstitial Mg concentration
Keywords: ساختار باند; ab initio calculations; Dielectric properties; Semiconductors; Defects; Band-structure; Optical properties
First-principles investigation of the optical properties for rocksalt mixed metal oxide MgxZn1−xO
Keywords: ساختار باند; Alloys; Electronic materials; Optical materials; Ab initio calculations; Band-structure
Electronic and optical properties of defect CdIn2Te4 chalcopyrite semiconductor: A first principle approach
Keywords: ساختار باند; Semiconductors; ab initio calculations; Computational techniques; Band-structure; Electronic properties; Optical properties;
Investigation of structural, electronic, and optical properties of the monoclinic and triclinic polymorphs of hexamethylenetetraminium 2,4-dinitrophenolate monohydrate (C6H13N4+·C6H3N2O5â·H2O) compound: A DFT approach
Keywords: ساختار باند; Optical materials; Organic compounds; Electronic materials; Ab initio calculations; Band-structure;
Comprehensive comparison and experimental validation of band-structure calculation methods in III-V semiconductor quantum wells
Keywords: ساختار باند; III-V semiconductors; Band-structure; DFT; Tight-binding; k · p; Non-parabolic effective mass models; Ultra-Thin Body MOSFET;
Investigation of electro-optical properties of InSb under the influence of spin-orbit interaction at room temperature
Keywords: ساختار باند; Semiconductors; ab initio calculations; Band-structure; Optical properties;
Novel optical properties of γ-Si3N4 with B dopant
Keywords: ساختار باند; Optical materials; Computer modeling and simulation; Band-structure; Dielectric properties; Optical properties;
Electronic structure and optical properties of TbPO4: Experiment and density functional theory calculations
Keywords: ساختار باند; Inorganic compounds; Optical materials; Band-structure; Dielectric properties
First-principles study on the structural, electronic and magnetic properties of the Ti2VZ (Z = Si, Ge, Sn) full-Heusler compounds
Keywords: ساختار باند; Magnetic materials; Ab initio calculations; Band-structure; Magnetic properties
Optoelectronic properties of XIn2S4 (X = Cd, Mg) thiospinels through highly accurate all-electron FP-LAPW method coupled with modified approximations
Keywords: ساختار باند; Ab initio calculations; Semiconductors; Band-structure; Optical properties; Thiospinels
New bismuth borophosphate Bi4BPO10: Synthesis, crystal structure, optical and band structure analysis
Keywords: ساختار باند; Inorganic compounds; Crystal growth; Crystal structure; Band-structure;
An ab-initio study of CuInSe2 based ordered defect compounds
Keywords: ساختار باند; Semiconductors; ab initio calculations; Band-structure; Defects; Optical properties;
Spray pyrolytically deposited Fe-doped Cu2O thin films for solar hydrogen generation: Experiments & first-principles analysis
Keywords: ساختار باند; Thin films; Chemical synthesis; Ab initio calculations; Band-structure;
Effect of the double-counting functional on the electronic and magnetic properties of half-metallic magnets using the GGA+U method
Keywords: ساختار باند; Heusler compounds; Half-metals; Band-structure
Two dimensional tunable photonic crystals and n doped semiconductor materials
Keywords: ساختار باند; Dielectric properties; Optical properties; Band-structure; Semiconductors; Interfaces;
Deposition and characterization of graded Cu(In1-xGax)Se2 thin films by spray pyrolysis
Keywords: ساختار باند; Chemical synthesis; Coatings; Electronic materials; Thin films; Band-structure; Semiconductivity;
Enhanced optical properties of W1âXMoxO3â
0.33H2O solid solutions with tunable band gaps
Keywords: ساختار باند; Oxide semiconductors; Electron microscopy (STEM, TEM and SEM); Visible and ultraviolet spectrometers; Band-structure; Crystallography; Optical properties; Band gap tunable;
Local structure and energy-band alignment of HfO2 and HfO2-La2O3 on strained Si0.65Ge0.35
Keywords: ساختار باند; High-k gate dielectrics; EXAFS; XPS; Interface; Band-structure;
First-principles study on CuAlTe2 and AgAlTe2 for water splitting
Keywords: ساختار باند; Chalcogenides; Ab initio calculations; Band-structure; Electronic structure
Structure and electronic properties of transition metal dichalcogenide MX2 (M = Mo, W, Nb; X = S, Se) monolayers with grain boundaries
Keywords: ساختار باند; Ab initio calculations; Band-structure; Nanostructures; Grain boundaries; Layered transition metal dichalcogenides
Electronic structure, lattice dynamics and thermodynamic stability of paramelaconite Cu4O3
Keywords: ساختار باند; oxides; Ab initio calculations; Band-structure; Lattice dynamics; Phase equilibria
Structural and electronic properties of half-Heusler alloy PdMnBi calculated from first principles
Keywords: ساختار باند; Alloys; Ab initio calculations; Magnetic properties; Band-structure;
Structural, bonding and elastic properties of Mg(NH2BH3)2, Ca(NH2BH3)2 and Sr(NH2BH3)2
Keywords: ساختار باند; Ab initio calculations; Compression and shear; Band-structure; Mechanical properties
Enhanced photocatalytic activity of sulfur doped TiO2 for the decomposition of phenol: A new insight into the bulk and surface modification
Keywords: ساختار باند; Oxides; Sol–gel growth; X-ray photo-emission spectroscopy (XPS); Band-structure
Synthesis and physical properties of the CuFe2−xMnxO4 (0 ≤ x ≤ 2) solid solution
Keywords: ساختار باند; Semiconductors; Optical properties; Electrical characterization; Transport properties; Band-structure
Prediction study of structural, electronic and optical properties of XIn2S4 (XÂ =Â Hg, Zn) thiospinels under pressure effect
Keywords: ساختار باند; Semiconductors; Ab initio calculations; Band-structure; Optical properties;
Interactions of lead with carboxyl and hydroxyl-decorated(10, 0) single-walled carbon nanotubes: First-principle calculations
Keywords: ساختار باند; Nanostructures; Ab initio calculations; Electronic structure; Band-structure;
Divacancy-assisted transition metal adsorption on the BN graphene and its interaction with hydrogen molecules: a theoretical study
Keywords: ساختار باند; Adsorption; Band-structure; Ab initio calculations; Nanostructures; Hydrogen storage;
Electronic structures and optical properties of GaN nanotubes with MgGa–ON co-doping
Keywords: ساختار باند; Nanostructures; Ab initio calculations; Band-structure; Defects; Electronic structure; Optical properties
Spectral ellipsometry study in the range of electronic excitations and band structure of [(CH3)2CHNH3]4Cd3Cl10 crystals
Keywords: ساختار باند; Insulators; Optical properties; Phase transitions; Band-structure;
Annealing temperature dependence of interface characteristic and energy-band alignment in ultra-thin HfLaO/Si and HfLaO/SiGe interfaces
Keywords: ساختار باند; Thin films; Interfaces; Annealing; Band-structure;
Effect of V doping concentration on the electronic structure, optical and photocatalytic properties of nano-sized V-doped anatase TiO2
Keywords: ساختار باند; Semiconductors; Ab-initio calculations; Electron microscopy; Band-structure; Optical properties;
Size dependent electron transfer from CdTe quantum dots linked to TiO2 thin films in quantum dot sensitized solar cells
Keywords: ساختار باند; Optical materials; Semiconductors; Electrochemical properties; Band-structure;
Quantitative analysis of the (n,m) abundance of single-walled carbon nanotubes dispersed in ionic liquids by optical absorption spectra
Keywords: ساختار باند; Nanostructures; Visible and ultraviolet spectrometers; Optical properties; Fullerenes; Band-structure
Mo-W based copper oxides: Preparation, characterizations, and photocatalytic reduction of nitrobenzene
Keywords: ساختار باند; Oxides; Semiconductors; Phase transitions; Band-structure;
Difference in valence band top of BiVO4 with different crystal structure
Keywords: ساختار باند; Oxides; Chemical synthesis; X-ray photo-emission spectroscopy (XPS); Band-structure