Keywords: اصل اول; First principle; Two-dimensional; Electronic structures; Optical properties; Bi-axial strain;
مقالات ISI اصل اول (ترجمه نشده)
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Keywords: اصل اول; First principle; Edge plasmon; Electron loss function;
Keywords: اصل اول; Molecular dynamics; First principle; Debye temperature; Alloys; Thermodynamics;
Keywords: اصل اول; MoS2; First principle; Electronic structure; Optical properties;
Keywords: اصل اول; Black phosphorus; Ballistic conductance; First principle;
Keywords: اصل اول; Thin film; Mesoporous; Photocurrent; Magnetoresistivity; First principle; Conduction mechanism
Keywords: اصل اول; Diluted magnetic semiconductor; Alkali-metal-doped AlP; Ferromagnetism; First principle
Keywords: اصل اول; Nanodiamond; Composite film; Interface structure; First principle; Cohesive energy;
Keywords: اصل اول; Graphene nanoribbon; SO2; Molecule sensor; First principle
Keywords: اصل اول; Spintronics; Graphene; Doping; First principle;
Structural and optical evolution in Pb100-xAgxSe (xâ¯=â¯3, 6, 9 and 12) thin films by chemical bath deposition
Keywords: اصل اول; Chemical bath deposition; PbSe thin films; Ag doped; Optical band gap; First principle;
Enhancement of electrical performance via carrier modulation in single crystalline PbTe prepared by Pb-flux method
Keywords: اصل اول; Thermoelectric material; Single crystalline PbTe; Pb-flux method; Carrier modulation; First principle;
Theoretical study of H2 adsorbed on monolayer MoS2 doped with N, Si, P
Keywords: اصل اول; First principle; H2 adsorption; Doped monolayer MoS2;
Effect of Fe-site isovalent and aliovalent doping on the magnetic, electric and optical properties of BiFe0.875Cr0.125O3
Keywords: اصل اول; Aliovalent and isovalent ion doped BFCO; Magnetic; Electric and optical properties; First principle;
First-principle investigation of pressure and temperature influence on structural, mechanical and thermodynamic properties of Ti3AC2 (Aâ¯=â¯Al and Si)
Keywords: اصل اول; Ti3AlC2 and Ti3SiC2; First principle; Mechanical properties; Thermodynamic properties;
A first principles study of high Bi content in GaSbBi supercell structures for optoelectronic applications
Keywords: اصل اول; III-V-Bi; First principle; WIEN2K; Structural property; Optical property; 2Ñ
2Ñ
1 and 1Ñ
2Ñ
2 supercell structures;
Effect of Zr doping on the high-temperature stability of SiO2 glass
Keywords: اصل اول; Zr atom; SiO2; Volatilization; First principle;
Influence of Al2O3 on the oxidation resistance of SiC ceramic: First-principle study and experiment
Keywords: اصل اول; Al2O3; SiO2; Oxidation; First principle;
Exploring the properties of carbazole-based derivatives as hole transport materials from first principle and MD simulation
Keywords: اصل اول; Perovskite solar cells; Hole transport materials; Carbazole-based derivatives; Interfacial property; First principle;
Spectral redshift mechanism of N doped Sr2SiO4:Eu2+ phosphors
Keywords: اصل اول; Silicate phosphor; N-impurity; Absorption spectrum; First principle;
Influence of Ti/Hf doping on hydrogen storage performance and mechanical properties of ZrCo compounds: A first principle study
Keywords: اصل اول; Zirconium-cobalt alloy; Doping; Mechanical properties; Hydrogen storage performance; First principle;
The thermodynamic, electronic and optical properties of GeP type ZnO under pressure calculated by Debye model and hybrid function
Keywords: اصل اول; GeP type ZnO; Thermodynamic property; HSE; Optical property; First principle;
Enhanced electrical transport properties via Pb vacancies in single crystalline PbTe prepared by Te-flux method
Keywords: اصل اول; Electrical transport properties; Single crystalline PbTe; Pb vacancies; Te-flux method; First principle;
Effects of Eu doping and O vacancy on the magnetic and optical properties of ZnO
Keywords: اصل اول; First principle; Eu doped ZnO; Room temperature ferromagnetism; Absorption spectrum;
Prediction of stable Cu-Li binary intermetallics from first-principles calculations: Stoichiometries, crystal structures, and physical properties
Keywords: اصل اول; Phase diagram; Intermetallics; First principle; Thermodynamic properties;
A rational design of hole-transport small molecules based on fluorene with different modified groups for organic lead-halide perovskite solar cells
Keywords: اصل اول; Hole transport materials; Hole mobility; HTM-Perovskite; Molecular dynamics; First principle;
Influence of point defects on optical properties of GaN-based materials by first principle study
Keywords: اصل اول; GaN-based materials; Point defects; First principle; Exciton; Yellow luminescence;
High-pressure induced phase transition of FeS2: Electronic, mechanical and thermoelectric properties
Keywords: اصل اول; High pressure; First principle; Structure prediction; Thermoelectric properties;
A first-principles study on electronic structures and elastic properties of metal doped α-Fe(N) high nitrogen steel
Keywords: اصل اول; First principle; High nitrogen steel; Metal nitride; Electronic structure; Elastic property;
Density functional theory investigations into the structures and acidity properties of Ti-doped SSZ-13 zeolite
Keywords: اصل اول; SSZ-13 zeolites; Titanium; Substitution effect; First principle; DFT;
Adsorption of gas molecules on graphene-like InN monolayer: A first-principle study
Keywords: اصل اول; First principle; InN monolayer; Adsorption; Electric field;
Effects of PdO modification on the performance of La0.6Sr0.4Co0.2Fe0.8O3âδ cathodes for solid oxide fuel cells: A first principle study
Keywords: اصل اول; PdO modification; LSCF cathode; First principle; Oxygen adsorption;
First principles investigations on the electronic properties of Cr doped α-Ca(BH4)2
Keywords: اصل اول; Half-metallic; Doped; Electronic structure; First principle; 71.15.Mb; 71.20.Ps; 71.55.Ht; 75.30.Hx;
Novel structures of oxygen adsorbed on a Zr(0001) surface predicted from first principles
Keywords: اصل اول; First principle; O-adsorbed Zr surface; Structure prediction;
Effect of N impurity on the electronic structure and absorption spectrum of Ba2SiO4:Eu2+ phosphor
Keywords: اصل اول; N-impurity; Silicate phosphor; Absorption spectrum; First principle;
Possibility of bare and functionalized niobium carbide MXenes for electrode materials of supercapacitors and field emitters
Keywords: اصل اول; MXene; Quantum capacitance; Work function; Supercapacitor; Field emitter; First principle;
Design new hole transport materials for efficient perovskite solar cells by suitable combination of donor and core groups
Keywords: اصل اول; Hole transporting material; Perovskite; Molecular dynamics; First principle;
First-principle study of half-metallic ferromagnetism in rocksalt XO (X=Li, K, Rb, Cs)
Keywords: اصل اول; First principle; Half-metallic; Magnetic moment; Electronic structure;
The effect of semi-infinite crystalline electrodes on transmission of gold atomic wires using DFT
Keywords: اصل اول; First principle; Density function theory (DFT); Atomic wire; Electron transport properties
Comparison of Cs adsorption on GaAs (1 0 0), Ga0.5Al0.5As (0 0 1) and GaN (0 0 0 1) surfaces
Keywords: اصل اول; First principle; Work function; Dipole moment; Cs-only activation
First principles study of defects in high-k HfO2
Keywords: اصل اول; Defects; Electronic structure; Formation energy; First principle;
Uniaxial strain effects on the optoelectronic properties of GaN nanowires
Keywords: اصل اول; GaN nanowires; Compression; Stretch; Optoelectronic properties; First principle
Experimental and first-principles DFT study on oxygen vacancies on cerium dioxide and its effect on enhanced photocatalytic hydrogen production
Keywords: اصل اول; First principle; DFT; CASTEP; Cerium dioxide; Density of states; Photocatalysis
Adsorption of oxygen atom on MoSi2 (110) surface
Keywords: اصل اول; MoSi2; Oxygen atom; Adsorption; Electronic structure; First principle;
First principles studies on structural, elastic and electronic properties of new TiMoNbZr alloys for biomedical applications
Keywords: اصل اول; First principle; Low Young's modulus Ti-alloys; CASTEP; Implant materials; Biomaterials; Elastic properties;
DFT Investigations of Density of States of XN (X=Al, Ga, B, In) Compounds
Keywords: اصل اول; DFT; Electronic properties; Optical properties; First principle; Modified Becke-Johnson potential.;
A first-principle study of oxygen reduction reaction on monoclinic zirconia (1¯11), (1¯01) and (110) surfaces
Keywords: اصل اول; First principle; Monoclinic zirconia; Oxygen reduction reaction; Reaction mechanism
Polaronic correlation offsets in tetrahedral semiconductors
Keywords: اصل اول; First principle; Electron–phonon; Scattering rate; Diamond
Ab initio study of 59Co NMR spectra in Co2FeAl1−xSix Heusler alloys
Keywords: اصل اول; Ab initio; First principle; 59Co NMR; Hyperfine field; Heusler alloy; Co2FeAl
Adsorption and substitution effects of Mg on the growth of calcium sulfate hemihydrate: An ab initio DFT study
Keywords: اصل اول; Calcium sulfate hemihydrate; First principle; Adsorption; Substitution; Growth of nanocrystal;