Keywords: E. اصول اول; A. Graphene nanoribbon; D. Electronic properties; E. First-principles;
مقالات ISI E. اصول اول (ترجمه نشده)
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Keywords: E. اصول اول; C. Material Characterization; D. Material design; E. First-principles
Keywords: E. اصول اول; A. Graphene nanoribbon; D. Electronic properties; E. First-principles
A first-principles study of group IV and VI atoms doped blue phosphorene
Keywords: E. اصول اول; A. Blue phosphorene; D. Magnetism; E. First-principles; E. Doping;
Ferromagnetic properties of Mn-doped HfS2 monolayer under strain
Keywords: E. اصول اول; A. Transition-metal dichalcogenides; D. Electronic band structure; E. First-principles;
First-principles study of Al2Sm intermetallic compound on structural, mechanical properties and electronic structure
Keywords: E. اصول اول; A. Intermetallic; B. Crystal structure; C. Mechanical properties; D. Electronic structure; E. First-principles;
Strain-dependent electronic and magnetic properties of Au-doped WS2 monolayer
Keywords: E. اصول اول; A. 2D monolayers; A. Transition-metal dichalcogenides; D. Electronic band structure; E. First-principles
First-principles prediction of MgB2-like NaBC: A more promising high-temperature superconducting material than LiBC
Keywords: E. اصول اول; A. Superconductors; D. Electron-phonon interactions; E. First-principles;
Electric field modulated half-metallicity of semichlorinated GaN nanosheets
Keywords: E. اصول اول; A. GaN nanosheets; D. Half-metallicity; E. First-principles
Search for half-metallic ferromagnetism in orthorhombic Ce(Fe/Cr)O3 perovskites
Keywords: E. اصول اول; A. Perovskites; C. Orthorombic; D. Electronic structure; E. First-principles;
Electronic and magnetic properties of Mn-doped monolayer WS2
Keywords: E. اصول اول; A. Transition-metal dichalcogenides; D. Electronic band structure; E. First-principles
A first-principles study of CO dissociative adsorption on iron nanoparticles supported on doped graphene
Keywords: E. اصول اول; A. Fe13 nanoparticle; B. Graphene; D. d-band center and hybridization; E. First-principles
Phonon and electronic properties of Ti2SiC from first-principles calculations
Keywords: E. اصول اول; A. Ti2SiC; D. Electronic properties; E. First-principles
Magnetic properties of two nearest Cu-doped monolayer WS2: A first-principles study
Keywords: E. اصول اول; A. 2D monolayers; A. Transition-metal dichalcogenides; D. Electronic band structure; E. First-principles;
Stable ScS2 nanostructures with tunable electronic and magnetic properties
Keywords: E. اصول اول; A. ScS2; D. Electronic structure; E. First-principles
A possible critical temperature mechanism for H blistering nucleation/dissociation in metals
Keywords: E. اصول اول; A. W/Mo; C. Defects; D. Hydrogen blistering; E. First-principles
Ab-initio study of optoelectronic and magnetic properties of the orthorhombic NdMnO3 perovskite
Keywords: E. اصول اول; A. Semiconductors; C. Orthorombic; D. Electronic structure; E. First-principles
Mechanical and electronic properties of Rh and Rh3Zr from first-principles calculation
Keywords: E. اصول اول; A. Rh and Rh3Zr; D. Electronic structures; D. Mechanical properties; E. First-principles
First-principles study on the elastic properties of Sr–Ti–O ceramics
Keywords: E. اصول اول; A. Strontium titanate ceramics; C. Layered perovskite; D. Elastic properties; E. First-principles
Origin of the ferroelectricity in hydrogen-bonded ferroelectrics [MIICl3(H-MPPA)] (M=Co and Zn) from first-principles study
Keywords: E. اصول اول; D. Dielectric properties; D. Spontaneous polarization; E. First-principles
First-principles calculations on mechanical and elastic properties of 2H- and 3R-WS2 under pressure
Keywords: E. اصول اول; A. 2H-WS2; A. 3R-WS2; D. Elastic properties; E. First-principles
First-principles study of vacancy-induced ferromagnetism in nonmagnetic double perovskite Sr2AlTaO6
Keywords: E. اصول اول; A. Double perovskite; D. Vacancy-induced ferromagnetism; E. First-principles;
First-principles study on Si(−220)/6H–SiC(0001) interface
Keywords: E. اصول اول; A. Si/6H–SiC; A. Interface; B. Epitaxy; E. First-principles
Properties of Mg2Si (100) surfaces: A first-principles study
Keywords: E. اصول اول; A. Mg2Si (100) surfaces; C. Surface electronic structure; D. Surface relaxation; E. First-principles
Phonon anharmonicity of phonon band gap effect of scheelite PbWO4 studied by Raman spectrometry and first-principles calculations
Keywords: E. اصول اول; A. Lead tungstate; D. Phonons; E. Raman scattering; E. First-principles
Electronic properties of armchair graphene nanoribbons with BN-doping
Keywords: E. اصول اول; A. Armchair graphene nanoribbon; D. B/N doping; D. Energy gap; E. First-principles;
Study of Raman spectra for γ-Al2O3 models by using first-principles method
Keywords: E. اصول اول; A. Alumina; D. Phonon vibration; D. Raman activity; E. First-principles;
Electronic and optical properties analysis on Bi/N-codoped anatase TiO2
Keywords: E. اصول اول; A. Bi/N-codoped TiO2; D. Electronic structure; E. First-principles;
First-principles study on iron-pnictide superconductors Ca(Fe1−xCox)2As2
Keywords: E. اصول اول; A. Iron pnictides; C. Electronic band structure; D. Electron–phonon interactions; E. First-principles
Electronic structure of Zn doped Ga0.5Al0.5As photocathodes from first-principles
Keywords: E. اصول اول; A. Semiconductors; B. Doping; D. Electronic structure; E. First-principles;
Half-metallic ferromagnetism in PrMnO3 perovskite from first principles calculations
Keywords: E. اصول اول; A. Semiconductors; C. Cubic; D. Electronic structure; E. First-principles;
First-principles study on the stability and the electronic structure of low-index CdTe/CdSe interfaces
Keywords: E. اصول اول; C. Interface; D. Electronic structure; E. First-principles
First-principles investigation of the elastic, electronic, and thermodynamic properties of a nitrogen-doped (Ti0.75W0.25)C solid solution
Keywords: E. اصول اول; A. Hard materials; B. Finite temperature; D. Elastic properties; E. First-principles;
First principles study on elastic properties, thermodynamics and electronic structural of AB2 type phases in magnesium alloy
Keywords: E. اصول اول; A. Magnesium alloys; D. Elastic properties; D. Thermodynamics; E. First-principles
First-principles study on the origin of ferromagnetism in n-type Cu-doped ZnO
Keywords: E. اصول اول; A. Semiconductors; D. Magnetic property; E. First-principles
Superconductivity in ordered LiBe alloy under high pressure: A first-principles study
Keywords: E. اصول اول; A. Light element alloy; D. Superconductivity; E. First-principles
Ab initio study of structural and magnetic properties of cubic Fe4N(0 0 1) surface
Keywords: E. اصول اول; A. Surface of Fe4N; D. Surface stability; D. Magnetic properties; E. First-principles
Effects of partial hydrogenation on electronic transport properties in C60 molecular devices
Keywords: E. اصول اول; A. Molecular device; D. Transport property; D. Hydrogenation; E. First-principles;
Electronic properties and conductance suppression of defected and doped zigzag graphene nanoribbons
Keywords: E. اصول اول; A. Graphene nanoribbons; D. Electronic structures and transport property; D. Impurity and defect; E. First-principles
Effects of partial hydrogenation and vacancy defects on the electronic properties of metallic carbon nanotubes
Keywords: E. اصول اول; A. Metallic carbon nanotube; D. Electronic property; D. Impurity and defect; E. First-principles
Mechanical properties and electronic structure of the incompressible rhenium carbides and nitrides: A first-principles study
Keywords: E. اصول اول; A. Hard materials; D. Mechanical properties; E. First-principles
First-principles study of the elastic properties of OsxW1−xB2 and RexW1−xB2 alloys
Keywords: E. اصول اول; A. Superhard material; B. Doping; D. Elastic property; E. First-principles
Adsorption of Au and Pt dimers on Ge(001) and Si(001): A first-principles study
Keywords: E. اصول اول; A. Au and Pt; A. Ge and Si; D. Surface adsorption; E. First-principles
Electronic and magnetic properties of copper-family-element atom adsorbed graphene nanoribbons with zigzag edges
Keywords: E. اصول اول; A. Graphene nanoribbon; A. Copper-family-element; B. Adsorption; E. First-principles
Substrate-induced magnetism in BN layer: A first-principles study
Keywords: E. اصول اول; A. BN layer; A. Co(111); D. Magnetism; E. First-principles
Structural, elastic and electronic properties of transition metal carbides TMC (TM=Ti, Zr, Hf and Ta) from first-principles calculations
Keywords: E. اصول اول; A. Transition metal carbides; D. Elastic properties; D. Electronic properties; E. First-principles
First-principles study of the structural, vibrational, phonon and thermodynamic properties of transition metal carbides TMC (TM=Ti, Zr and Hf)
Keywords: E. اصول اول; A. Transition metal carbides; D. Phonons; D. Thermodynamic properties; E. First-principles
Mechanism of the linear and nonlinear optical effects of SrAlF5 and BaMgF4 crystals
Keywords: E. اصول اول; A. Fluoride crystals; C. Electronic structures; D. Linear and nonlinear optical effects; E. First-principles;
Possible d0d0 ferromagnetism in MgO
Keywords: E. اصول اول; 74.25.Ha; 75.50.TtA. Magnesium oxides; A. Titania; C. Intrinsic defects; E. First-principles
First-principles study of magnetism driven by intrinsic defects in MgO
Keywords: E. اصول اول; 74.25.Ha; 75.30.-mC. Intrinsic defects; D. Magnetic moment; E. First-principles