Keywords: خواص الکترونیک و مغناطیسی; DFT; Half-metallic; Electronic and magnetic properties;
مقالات ISI خواص الکترونیک و مغناطیسی (ترجمه نشده)
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Keywords: خواص الکترونیک و مغناطیسی; Phagraphene nanoribbons; First-principles; Si-doped; Electronic and magnetic properties; Semiconductor;
Keywords: خواص الکترونیک و مغناطیسی; Density functional theory; Defected-graphene; Substitutional germanium; Ge-chain; Electronic and magnetic properties;
Keywords: خواص الکترونیک و مغناطیسی; Density functional theory; Stone-Wales (SW) defect; Transition-metal atoms; Electronic and magnetic properties; Graphene;
Electronic and magnetic properties of a two-electron Gaussian GaAs quantum dot with spin-Zeeman term: A study by numerical diagonalization
Keywords: خواص الکترونیک و مغناطیسی; Two-electron GaAs Quantum dot; Gaussian confinement; Spin-Zeeman interaction; Electronic and magnetic properties; Numerical diagonalization;
Electronic, magnetic properties and phase diagrams of system with Fe4N compound: An ab initio calculations and Monte Carlo study
Keywords: خواص الکترونیک و مغناطیسی; Fe4N compound; Ab initio calculations; Electronic and magnetic properties; Monte Carlo simulation; Transition temperatures; Magnetic hysteresis cycle;
Electronic and magnetic properties of structural defects in pristine ZrSe2 monolayer
Keywords: خواص الکترونیک و مغناطیسی; Vacancy defects; Electronic and magnetic properties; ZrSe2; First-principles;
Effect of structural defects on electronic and magnetic properties in pristine and Cr-doped HfS2 monolayer
Keywords: خواص الکترونیک و مغناطیسی; Vacancy defects; HfS2 monolayer; Electronic and magnetic properties;
Effects of interstitial dopings of 3d transition metal atoms on antimonene: A first-principles study
Keywords: خواص الکترونیک و مغناطیسی; Antimonene; Dopings; Electronic and magnetic properties; Density functional theory;
Electronic and magnetic properties of two dimensional cluster-assembled materials based on TM@Si12 (TMâ¯=â¯3d transition metal) clusters
Keywords: خواص الکترونیک و مغناطیسی; TM@Si12 cluster; Two dimensional; Cluster-assembled materials; 3d transition metal; Electronic and magnetic properties;
First-principles studies on 3d transition metal atom adsorbed twin graphene
Keywords: خواص الکترونیک و مغناطیسی; Twin graphene; Transition metal adsorption; GGA+U; Electronic and magnetic properties;
Nonmetal doping induced electronic and magnetic properties in MoSe2 monolayer
Keywords: خواص الکترونیک و مغناطیسی; Density functional theory; MoSe2 monolayer; Nonmetals doping; Electronic and magnetic properties;
Phase stability, electronic, magnetic and elastic properties of Ni2CoZ(Zâ¯=â¯Ga, Sn): A first principles study with GGA method and GGA+U approach
Keywords: خواص الکترونیک و مغناطیسی; FP-LAPW; GGA+U; Stability; Elastic properties; Electronic and magnetic properties;
Modeling of the magnetocaloric effect in Heusler Ni2MnGa alloy: Ab initio calculations and Monte Carlo simulations
Keywords: خواص الکترونیک و مغناطیسی; Heusler Ni2MnGa alloy; Ab initio; Electronic and magnetic properties; Monte Carlo simulations; Magnetic entropy change;
Electronic and magnetic properties of Re-doped single-layer MoS2: A DFT study
Keywords: خواص الکترونیک و مغناطیسی; Single-layer MoS2; Re-doped; Electronic and magnetic properties; First principles method;
The structures, stabilities, electronic and magnetic properties of fully and partially hydrogenated germanene nanoribbons: A first-principles investigation
Keywords: خواص الکترونیک و مغناطیسی; First-principles computations; Ge nanoribbons; Hydrogenation; Band structures; Electronic and magnetic properties;
Adsorption of atoms and molecules on s-triazine sheet with embedded manganese atom: First-principles calculations
Keywords: خواص الکترونیک و مغناطیسی; s-Triazine sheet; Density functional theory; Mn embedment; Atoms and molecules adsorption; Geometric; Electronic and magnetic properties;
Investigation on electronic and magnetic properties of Mn2NiAl by ab initio calculations and Monte Carlo simulations
Keywords: خواص الکترونیک و مغناطیسی; Ab initio; Monte Carlo simulations; Electronic and magnetic properties; Transition temperature; Magnetic hysteresis cycle;
The electronic structure of GeSe monolayer with light nonmetallic elements decoration
Keywords: خواص الکترونیک و مغناطیسی; GeSe monolayer; First-principles methods; Light non-metallic element decoration; Electronic and magnetic properties;
Tuning electronic and magnetic properties in monolayer MoSe2 by metal adsorption
Keywords: خواص الکترونیک و مغناطیسی; MoSe2 monolayer; Metal adsorption; Electronic and magnetic properties; First-principles calculations;
Study of electronic structure and magnetic properties of epitaxial Co2FeAl Heusler Alloy Thin Films
Keywords: خواص الکترونیک و مغناطیسی; Heusler compound; Dichroism; X-ray absorption spectroscopy (XAS); X-ray magnetic circular dichroism (XMCD); Electronic and magnetic properties
Properties of neutral and charged cobalt-doped arsenic CoAsn(0±1) (n = 1-15) clusters by density functional theory
Keywords: خواص الکترونیک و مغناطیسی; Density functional theory calculations; Geometry; Arsenic; Cobalt; Stabilities; Electronic and magnetic properties; Neutral and charged clusters;
Enhanced electromagnetic properties of Fe-Cr-Si alloy powders by sodium silicate treatment
Keywords: خواص الکترونیک و مغناطیسی; Iron-based alloys; Insulation resistance; Electronic and magnetic properties;
Stability of binary and ternary M23C6 carbides from first principles
Keywords: خواص الکترونیک و مغناطیسی; Transition metal carbides M23C6; Stability; Electronic and magnetic properties; Ab initio calculations;
Structural and electronic properties of half-Heusler alloys PtXBi (with X=Mn, Fe, Co and Ni) calculated from first principles
Keywords: خواص الکترونیک و مغناطیسی; First principles calculations; Half-Heusler alloys; Electronic and magnetic properties; Half-metallic;
Structural, electronic and thermodynamic properties of half-metallic Co2CrZ(Z=Ga, Ge and As) alloys: First-principles calculations
Keywords: خواص الکترونیک و مغناطیسی; Structural properties; Electronic and magnetic properties; Co-based full-Heusler alloys; FP-LMTO method; Half-metallicity; Thermal properties
Structural, electronic and magnetic properties of C atom doped AlN nanoribbons
Keywords: خواص الکترونیک و مغناطیسی; AlN nanoribbons; First-principles; Structural; Electronic and magnetic properties;
First-principles study of a single Fe-chain doped zigzag AlN nanoribbons
Keywords: خواص الکترونیک و مغناطیسی; AlN nanoribbons; First-principles methods; Electronic and magnetic properties;
Stabilities, electronic and magnetic properties of small Rhn (n = 2-12) clusters: A DFT approach
Keywords: خواص الکترونیک و مغناطیسی; DFT; Rhn clusters; Geometries; Stabilities; Electronic and magnetic properties;
Magnetic coupling mechanism in A-site ordered perovskite YMn3Al4O12: Extended (Mn–O)–(O–Mn) superexchange
Keywords: خواص الکترونیک و مغناطیسی; First-principles; Double perovskite; Electronic and magnetic properties; Extended superexchange
First-principles calculations of electronic and magnetic properties of carbon doped TiO2 clusters
Keywords: خواص الکترونیک و مغناطیسی; Spin-polarized density functional theory; Electronic and magnetic properties; Ferromagnetism; TiO2
First-principles study of single-layer C-terminated BN quantum dots
Keywords: خواص الکترونیک و مغناطیسی; C-terminated BN quantum dots; Stability; Electronic and magnetic properties
Mn adsorption on C substituted BN sheet: First-principle study
Keywords: خواص الکترونیک و مغناطیسی; BN sheet; Mn adsorption; C substitution; Electronic and magnetic properties; First principle
Factors governing Yb magnetism in Yb0.95PtIn2 and other MgCuAl2-type structures
Keywords: خواص الکترونیک و مغناطیسی; Intermetallic; Single crystal diffraction; Electronic and magnetic properties; DFT calculations; COHP
A density functional study on the AunAg (n = 1–12) alloy clusters
Keywords: خواص الکترونیک و مغناطیسی; AunAg (n = 1–12) bimetallic clusters; Geometrical structures; Electronic and magnetic properties
Structural, electronic and magnetic properties of ConRh (n=1–8) clusters from density functional calculations
Keywords: خواص الکترونیک و مغناطیسی; ConRh alloy clusters; Structure of clusters; Electronic and magnetic properties; Spin polarization
Structural, electronic and magnetic properties of negative thermal expansion material Mn3Cu1−xSnxN
Keywords: خواص الکترونیک و مغناطیسی; Antiperovskite structure; Density of states; Fermi level; Electronic and magnetic properties
Electronic structure and magnetic coupling properties of EuFe2P2: First-principles calculations
Keywords: خواص الکترونیک و مغناطیسی; Iron-pnictide superconductor; Density of states; Fermi level; Electronic and magnetic properties
Tuning the electronic and magnetic properties of the Si nanoribbons through dangling bond
Keywords: خواص الکترونیک و مغناطیسی; Si nanoribbons; Electronic and magnetic properties; Dangling bond; First principles;
Structures, stabilities and electronic properties of FePbn (n=1–14) clusters: Density-functional theory investigations
Keywords: خواص الکترونیک و مغناطیسی; FePbn cluster; The ground-state structure; Electronic and magnetic properties
Electronic and magnetic properties of perfect and defected germanium nanoribbons
Keywords: خواص الکترونیک و مغناطیسی; Ge nanoribbons; Vacancy; Electronic and magnetic properties; Density-functional theory calculation
Density-functional calculations of the geometries, electronic structures, and magnetic moments of CnBi (n=1–20n=1–20) clusters
Keywords: خواص الکترونیک و مغناطیسی; Density-functional theory; CnBi cluster; Relative stability; Electronic and magnetic properties
Surface structures of Co2FeAl0.5Si0.5(001) Heusler alloys: A first-principles study
Keywords: خواص الکترونیک و مغناطیسی; Co2FeAl0.5Si0.5; Heusler alloys; Surface structures and stabilities; First-principles; Electronic and magnetic properties
First-principles study of spin-polarized electronic band structures in ferromagnetic Zn1−xTMxS (TM = Fe, Co and Ni)
Keywords: خواص الکترونیک و مغناطیسی; Half-metallic ferromagnetism; FPLAPW; Structural; Electronic and magnetic properties
First-principles study of structural, electronic and magnetic properties of Co13ânMn (n = 1, 2, M = Mn, V and Al) clusters
Keywords: خواص الکترونیک و مغناطیسی; CoM (MÂ =Â Mn, V and Al) alloy clusters; Structure of clusters; Electronic and magnetic properties;
Structure, stability, and magnetism of (CoRh)n (n ⩽ 5) alloy clusters: Density-function theory investigations
Keywords: خواص الکترونیک و مغناطیسی; (CoRh)n alloy clusters; Structure of clusters; Electronic and magnetic properties;
Theoretical study of linear monoatomic nanowires, dimer and bulk of Cu, Ag, Au, Ni, Pd and Pt
Keywords: خواص الکترونیک و مغناطیسی; Chain; Dimer; Bulk structures; Electronic and magnetic properties; DFT; Nanowires