Keywords: 71.15.Mb; 73.20.At; 73.22.âf; 73.90.+f; 75.70.Ak; Buckled germanium selenide; Adsorption; Density functional theory;
مقالات ISI (ترجمه نشده)
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Keywords: 73.20.At; 73.90.+f; 71.15.Mb; Silicene; Density functional theory; Pt embedded; CO oxidation;
Keywords: 73.20.Mf; 71.15.Mb; 73.20.At; 78.47.jb; Spin-orbit; Topological insulators; Rashba; Bismuth; Time resolved photoemission; Surface states;
Keywords: 73.20.At; 73.90.+f; 71.15.Mb; Silicene; Density functional theory; Silver adsorption;
Keywords: 75.75.-c; 73.22.Pr; 71.15.Mb; Molecular spintronics; Graphene; Density functional theory;
Theoretical and experimental studies of La- substituted In2O3 nano- layer via the modified Becke-Johnson (mBJ) potential
Keywords: 68.35.bg; 78.20.Ci; 71.15.Mb; 71.20.Be; DFT; Optoelectronic properties; Spray pyrolysis; Indium oxide nanolayers;
An examination of the structural, electronic, elastic, vibrational and thermodynamic properties of Ru2YGa (Yâ¯=â¯Sc, Ti and V) Heusler alloys
Keywords: 62.20.de; 71.15.Mb; 63.20.D-; 65; 71.20.-b; Elastic moduli; DFT; Phonon dispersion; Thermodynamic properties; Band structure;
Ab-initio study of electronic and elastic properties of Mg(BH4)(NH2) complex hydride
Keywords: Complex metal hydrides; Hydrogen storage; Density functional theory; 71.15.Mb; 31.15.A-; 82.30.Rs;
Enhancement of low energy photon absorption in Bi2S3 based Ti replacement: Prospect for high performance solar cells
Keywords: 71.15.Mb; 71.15.Ap; 71.20.Be; 68.35.bg;
Origin of ferromagnetism in Cu doped rutile TiO2 - An ab-initio approach
Keywords: Defects; Density-functional theory; Magnetic semiconductors; 61.72.-y; 71.15.Mb; 75.50.Pp;
Structural stabilities and band structure characteristics of platinum nitride (PtN) via first-principles calculations
Keywords: DFT; Phase transitions; PtN; Elastic constants; mBJ potential; 31.15.E-; 62.20.DC; 71.15.Mb;
First principles investigations on the electronic properties of Cr doped α-Ca(BH4)2
Keywords: Half-metallic; Doped; Electronic structure; First principle; 71.15.Mb; 71.20.Ps; 71.55.Ht; 75.30.Hx;
Optoelectronic behavioral study of defect-chalcopyrite semiconductors XGa2Te4 (XÂ =Â Zn, Cd)
Keywords: 71.15.Mb; 84.60.H-; 78.20.-e; Density functional theory; Solar cells; Electronic and optical properties; Defect chalcopyrite's;
Ab initio study of electronic structure and lattice properties of ZnSe1−xOx
Keywords: Electronic structure; Structural properties; ZnSe1−xOx; Vegard's law; Solar cells materials71.20.Nr; 71.20.−b; 71.15.Mb; 77.84.Bw
Quest for magnetism in graphene via Cr- and Mo-doping: A DFT approach
Keywords: 71.15.Mb; 61.46.-w; 75.70.AkDFT; FPLAPW; Spintronics; Graphene
A study on native defects and magnetic properties in undoped rutile TiO2 using LDA and LDA+UO p+UTi d methods
Keywords: 75.50.Pp; 71.15.Mb; Keywords:; The first principles; Semiconductor; Defect; Magnetic moment;
Spin-polarization in filled-skutterudites LaFe4Pn12 (Pn=P, As and Sb)
Keywords: 71.15.Mb; 71.20.-b; Filled skutterudite; Spin polarization; Electronic band structure; Fermi surface; Electronic charge density distribution;
Effects of hydrogen adsorption on the properties of double wall BN and (BN)xCy nanotubes
Keywords: 73.61.Wp; 71.15.Mb; 71.15.Nc; Keywords:; Nanotechnology; First-principles calculations; Boron nitride
Spontaneous spin polarization in rubrene studied by density functional theory calculations
Keywords: 85.75.−d; 72.25.Hg; 71.15.Mb; 33.15.−eOrganic spintronics; Spontaneous spin polarization; Density functional theory; Rubrene
A first-principles study of n-type and p-type doping of germanium carbide sheet
Keywords: 71.15.Mb; 73.20.At; 73.22.âf; 73.90.+f; 75.70.Ak; Germanium carbide monolayer; n-Type and p-type doping; Adsorption; Density functional theory;
Debye temperature, thermal expansion, and heat capacity of TcC up to 100 GPa
Keywords: 71.15.Mb; 65.40.−b; 91.60.GfA. Inorganic compounds; C. High pressure; D. Thermal expansion; D. Specific heat
First-principles study on the electronic and magnetic properties of InN nanosheets doped with 2p elements
Keywords: 61.66.Fn; 71.15.Mb; 71.20.Be; Nano-sheets; Magnetic materials; InN; First-principles;
First-principle study of structural, electronic, vibrational and magnetic properties of HCN adsorbed graphene doped with Cr, Mn and Fe
Keywords: First principles; Graphene; HCN; adsorption; 61.48.Gh; 71.15.Mb;
First-principles calculations of the structural, electronic and optical properties of In1âxBxAsyP1ây quaternary alloys lattice matched to InP and BeS
Keywords: 61.66.Dk; 71.15.Ap; 71.15.Nc; 71.15.Mb; 71.20.Nr; 71.20.-b; FP-LAPW; DFT; In1âxBxAsyP1ây quaternary alloys; Lattice matched;
First-principles study of hydrogen dissociation and diffusion on transition metal-doped Mg(0Â 0Â 0Â 1) surfaces
Keywords: 68.35.Bs; 71.15.Mb; 82.30.Lp; First principles calculations; Density functional theory; Metal hydrides; Transition metals; Dissociation barrier; Density of states;
Bimetallic two-dimensional PtAg coverage on h-BN substrate: First-principles calculations
Keywords: 73.20.At; 73.90.+f; 71.15.Mb; Nanostructured material; h-BN; Atomic scale structure; Computer simulation;
Point defects engineering in graphene/h-BN bilayer: A first principle study
Keywords: 71.15.Mb; 73.20.At; 75.75.+a; Graphene; h-BN; Hetero-bilayer; Point defect;
Electronic and optical performances of Si and Fe-codoped TiO2 nanoparticles: A photocatalyst for the degradation of methylene blue
Keywords: 31.15.Eâ; 71.15.Mb; 71.20.âb; TiO2; Codoping; Visible-light photocatalyst; Density functional theory;
Hybrid density functional based study on the band structure of trioctahedral mica and its dependence on the variation of Fe2+ content
Keywords: 71.15.Mb; 71.20.âb; 91.60.Lj; Hybrid-DFT; Trioctahedral mica; Bandstructure; Iron;
Dissociation and reconstruction of O2 on Al (1Â 1Â 1) studied by First-principles
Keywords: 71.15.Mb; 73.20.At; Dissociation; Density Functional Theory; Oxygen molecule; Al (1Â 1Â 1); Reconstruction;
Phenylazoimidazole as a possible optical molecular switch: An ab initio study
Keywords: 31.15.Ar; 71.15.Mb; 73.23.−b 85.65.+hMolecular switch; Nonequilibrium Green's function; Electronic transport; Density functional theory
FeMo double perovskite: From small clusters to bulk material
Keywords: 71.15.Mb; 71.30.+h; 72.25.−b; 71.23.−kDouble perovskites; Density functional theory; Small clusters; Bulk material; Half-metallic ferromagnetism
Surface characterization of self-assembled N-Cu nanostructures
Keywords: 71.15.Mb; 68.49.âh; 68.37.Ef; 62.23.St; 61.05.âa; Copper nitride; Nanostructures; Self-assembling; LEIS; STM; Surface spectroscopy;
Visible-light photocatalytic activity of Ni-doped TiO2 from ab initio calculations
Keywords: 71.22.+i; 71.15.Mb; 71.20.−bA. Semiconductors; C. Ab initio calculations; D. Electronic structure; D. Optical properties
Effect of cation substitution on electronic band structure of ZnGeAs2 pnictides: A mBJLDA approach
Keywords: 71.15.Mb; 71.20.Nr; 71.22.+i; Band structure; DFT; FPLAPW method; Chalcopyrite; mBJ;
First-principles investigations on electronic, elastic and thermodynamic properties of ZrC and ZrN under high pressure
Keywords: 71.15.Mb; 71.20.−b; 61.50.Ks; 65.40.BaElectronic property; Elastic property; Thermodynamic property; High pressure
Pressure induced phase transformation and electronic properties of AlAs
Keywords: 62.50.±p; 68.35.Rh; 71.20.Nr; 71.15.Mb; 64.70.Kb; Phase transition; High pressure; Electronic properties; AlAs;
Structural and electronic properties of lead nanowires: Ab-initio study
Keywords: 73.22.−f; 71.15.Mb; 78.67.Uh; 71.15.NcA. Metals, nanostructures; C. ab initio calculations, computer modeling and simulation, computational techniques; D. band-structure
Electronic and optical properties of rare earth trifluorides RF3 (RÂ =Â La, Ce, Pr, Nd, Gd and Dy)
Keywords: 71.15.Mb; 71.20.Eh; 78.20Ci; Insulators; ab initio calculations; Electronic structure; Optical properties;
Structural, electronic, optical and thermodynamic properties of SrxCa1−xO, BaxSr1−xO and BaxCa1−xO alloys
Keywords: 71.20.Dg; 71.15.Mb; 78.20.Ci; 65.40.−bTernary alloys; Ab initio calculations; Structural properties; Band structures; Optical constants; Thermodynamic properties
Electronic and elastic properties of Li3N under different pressure
Keywords: 71.15.Ap; 71.15.Mb; 73.20AtLi3N; Band gap; Elastic properties
Optical polarized properties of the F2 center in YAlO3 crystal
Keywords: 71.15.Mb; 71.20.âb; 78.20.Ci; YAP crystal; F2 center; Electronic structures; Optical properties;
Theoretical and experimental study on the electronic structure and optical absorption properties of P-doped TiO2
Keywords: 71.55.2i; 71.15.Mb; 71.20.Nr; 78.20.2e; TiO2; P-doped TiO2; Sol-gel technology; Ab initio calculations;
Generalized-stacking-fault energy and surface properties for HCP metals: A first-principles study
Keywords: 61.72.Lk; 71.15.Mb; HCP metals; First-principles; Generalized-stacking-fault energy (GSF); Surface properties;
Magnetic properties of Ni doped gallium nitride with vacancy induced defect
Keywords: 71.15.Mb; 71.20.Be; 71.20.Nr; 71.55.EqGallium nitride; Dilute magnetic semiconductor; Magnetic moment; Vacancy
Structural stability and optical properties of AlN explored by ab initio calculations
Keywords: Phase transitions; Electronic properties; Optical properties; 61.50.Ks; 71.15.Mb; 71.20.âb; 78.20.Ci;
Electronic structure and evolution of spin state in YCoO3
Keywords: 71.15.Mb; 71.30. +h; 71.27.+a; 75.25.+zSpin state; LSDA+U; YCoO3
Structural and thermodynamic properties of SbAsGa2 and SbPGa2 chalcopyrites
Keywords: 71.15.Mb; 31.15.ae; 65.40.BaFPLAPW; Structural properties; Elastic constants; Quasi-harmonic Debye model
Electronic properties of novel 6 K superconductor LiFeP in comparison with LiFeAs from first principles calculations
Keywords: 71.18.+y; 71.15.Mb; 74.25.JbA. New arsenic-free superconductor LiFeP; C. Electronic properties; E. Ab initio calculations
Experimental and theoretical studies on the magnetic property of carbon-doped ZnO
Keywords: 75.50.Pp; 71.15.Mb; 75.47.-m; Carbon-doped ZnO; Ferromagnetism; First-principle calculation;