Keywords: عملکرد ترکیبی; Haeckelite; Hybrid functional; Complete active space; Ionization potential; Electron affinity;
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Keywords: عملکرد ترکیبی; Phosphorene; Nanoflake; Hybrid functional; Relaxation energies; Ionization potential; Electron affinity;
Keywords: عملکرد ترکیبی; Excess carrier; Water dissociation; Hybrid functional; Titanium dioxide;
Keywords: عملکرد ترکیبی; Density functional theory; Hybrid functional; Transition metal monoxide; Surface morphology; Strongly correlated systems;
Keywords: عملکرد ترکیبی; Hybrid functional; Phosphorene; Normal compressive strain; Semiconductor-metal transition;
Keywords: عملکرد ترکیبی; Tensile-strained Ge; In-plane biaxial strain; Electronic properties; Ab initio; Hybrid functional;
Electronic structure properties of UO2 as a Mott insulator
Keywords: عملکرد ترکیبی; Mott insulator; Antiferromagnetic; Uranium dioxide; Density functional theory; Hybrid functional;
Possible doping of single-layer MoS2 with Pt: A DFT study
Keywords: عملکرد ترکیبی; MoS2; Pt doping; DFT; Hybrid functional; Vibrational properties;
Influence of Cu2S, SnS and Cu2ZnSnSe4 on optical properties of Cu2ZnSnS4
Keywords: عملکرد ترکیبی; Cu2ZnSnS4; Cu2ZnSnSe4; Kesterite; Cu2S; SnS; Band gap; Hybrid functional;
Hybrid functional study of structural, electronic, bonding and optical properties of CdSiP2
Keywords: عملکرد ترکیبی; Hybrid functional; Electronic structure; Bonding properties; Optical properties;
Structural, magnetic, electronic and optical properties of PuC and PuC0.75: A hybrid density functional study
Keywords: عملکرد ترکیبی; Plutonium carbide; Carbon non-stoichiometry; Hybrid functional;
Arsenic related defect states resonant with the semiconductor conduction band at the In0.53Ga0.47As/oxide interface: A density functional study
Keywords: عملکرد ترکیبی; InGaAs/oxide interface; Hybrid functional; As-As dimer/DB defect;
Hybrid functional investigations of the crystal structure, band gap energy, and elastic coefficients of GaAs1âxBix solid solutions
Keywords: عملکرد ترکیبی; GaAs1âxBix; Hybrid functional; Elastic coefficients; Bulk modulus; First-principles;
The OAs defect in GaAs: A hybrid density functional study
Keywords: عملکرد ترکیبی; GaAs; Oxygen defect; Fermi-level pinning; Hybrid functional;
Hybrid density functional investigations of Li2MSiO4 (M = Mn, Fe and Co) cathode materials
Keywords: عملکرد ترکیبی; Orthosilicate; Cathode material; Lithium battery; Hybrid functional; GGA+U
Amphoteric defects in GaAs leading to Fermi-level pinning: A hybrid functional study
Keywords: عملکرد ترکیبی; GaAs; Amphoteric defect; Fermi-level pinning; Hybrid functional;
Hybrid functional calculation of electronic and phonon structure of BaSnO3
Keywords: عملکرد ترکیبی; Transparent conducting oxide; BaSnO3; Electronic structure; Phonon structure; Hybrid functional
Hybrid functional study of structural, electronic and magnetic properties of S-doped ZnO with and without neutral vacancy
Keywords: عملکرد ترکیبی; DFT; Electronic and magnetic structure; Hybrid functional;
Structural, electronic and optical properties of silver delafossite oxides: A first-principles study with hybrid functional
Keywords: عملکرد ترکیبی; Transparent conductor; Electronic structure; Silver delafossites; Density functional theory; Hybrid functional; Optical properties
First-principles study of the effect of BiGa heteroantisites in GaAs:Bi alloy
Keywords: عملکرد ترکیبی; GaAs saturable absorber; First principles; Hybrid functional; Bi doping
VASP on a GPU: Application to exact-exchange calculations of the stability of elemental boron
Keywords: عملکرد ترکیبی; Hybrid functional; Exact exchange; Boron;
Intrinsic defects in GaAs and InGaAs through hybrid functional calculations
Keywords: عملکرد ترکیبی; GaAs; InGaAs; DFT; Hybrid functional
First-principles study of Fe-based superconductors: A comparison of screened hybrid functional with gradient corrected functional
Keywords: عملکرد ترکیبی; Electronic structure; Hybrid functional; First-principle calculations; Fe-based superconductors;
Hybrid functional study on structural and electronic properties of oxides
Keywords: عملکرد ترکیبی; Hybrid functional; HSE06; Energy gap; Lattice parameters; Band offset
Influence of exchange-correlation functionals on dielectric properties of rutile TiO2
Keywords: عملکرد ترکیبی; Dielectric constant; Hybrid functional; LDA + U; TiO2; Phonon mode
Stability and mobility of native point defects in AlH3
Keywords: عملکرد ترکیبی; Hydrogen storage; Aluminum hydride; Point defects; Hybrid functional; Dehydrogenation; Activation energy; Band gap
Identification of defect levels at InxGa1-xInxGa1-xAs/oxide interfaces through hybrid functionals
Keywords: عملکرد ترکیبی; InGaAs; GaAs; Defects; Dangling bond; Vacancy; Arsenic antisite; DFT; Hybrid functional
Improved DFT calculation of Raman spectra of silicates
Keywords: عملکرد ترکیبی; DFT calculation; Hybrid functional; Vibrational frequency calculation; Silicates
Electron, hole and exciton self-trapping in germanium doped silica glass from DFT calculations with self-interaction correction
Keywords: عملکرد ترکیبی; 61.80.Az; 61.80.Ba; 71.15.Mb; 78.55.QrGermanium doped silica glass; Ultraviolet radiation effect; Self-trapped exciton; Electronic structure; Density functional theory; Hybrid functional
Ab initio DFT: Getting the right answer for the right reason
Keywords: عملکرد ترکیبی; Density functional theory; Ab initio dft; Ab initio exchange-correlation functional; Optimized effective potential; Exact exchange; Hybrid functional; correlation potential;