Keywords: Density functional theory; LAPW; Antimony sulphide; TB-mBJ, SOC; Electronic structure; Optical properties;
مقالات ISI (ترجمه نشده)
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Keywords: TD-DFT; Time propagation algorithm; LAPW; Spin-dynamics;
Keywords: AAD; antiarrhythmic drug; AF; atrial fibrillation; AFL; atrial flutter; AT; atrial tachycardia; CS; coronary sinus; ECG; electrocardiogram; ePVAI; extended pulmonary vein antrum isolation; ICE; intracardiac echocardiography; IQR; interquartile ratio; LA;
Keywords: AAD; antiarrhythmic drug; AF; atrial fibrillation; CA; catheter ablation; CFAE; complex fractionated atrial electrogram; CT; crista terminalis; LA; left atrium; LAFW; left atrial free wall; LAPW; left atrial posterior wall; PAF; paroxysmal atrial fibrilla
Keywords: AES; Auger electron spectroscopy; BGO; Bismuth germanium oxide (Bi4Ge3O12); CRB; cosmic radiation background; CVD; chemical vapor deposition; ERD(A); elastic recoil detection (analysis); DFT; density functional theory; FET; field effect transistor; FGA; f
Electronic structure and magnetic properties of manganese-based MnAs1âxPx ternary alloys
Keywords: First-principle study; LAPW; Phase transition; Alloying; Magnetic stability;
On the importance of local orbitals using second energy derivatives for d and f electrons
Keywords: LAPW; APW+lo; Local orbitals; WIEN2k; Density functional theory; Lattice constant;
First principles calculations of the magnetic and hyperfine properties of Fe/N/Fe and Fe/O/Fe multilayers in the ground state of cohesive energy
Keywords: Perovskite; Nitrides; Oxides; LAPW
FEAST fundamental framework for electronic structure calculations: Reformulation and solution of the muffin-tin problem
Keywords: FEAST; DFT; Electronic Structure; Muffin-tin; APW; LAPW; Pseudopotential; All-electron calculations;
Stability of Ir-Fe alloys and nitrides Ir-Fe-N through first principles models
Keywords: LAPW; Nitrides; Energy of formation; Cohesive energy; Stability;
Density functional study of optical properties of beryllium chalcogenides compounds in nickel arsenide B8 structure
Keywords: LAPW; EVGGA; Phase transition; Chalcogenide.
Electric field gradient and magnetic hyperfine field in the bulk and surfaces of α-MnAsα-MnAs compound
Keywords: First-principle study; LAPW; GGA+U; Electric field gradient; Hyperfine interaction; MnAs; MnAs (0001) surface
Pressure effects on the electronic and magnetic properties of GaxV1âxN compounds: Ab-initio study
Keywords: 75.50.Pp; 74.62.Fj; 71.15.Mb; 71.15.Ap; Magnetic semiconductors; Pressure effects; DFT; LAPW;
First principles study on the formation of yttrium nitride in cubic and hexagonal phases
Keywords: 71.15.Nc; 71.20.âb; 71.20.Be; 71.20.Lp; 71.20.Nr; 72.80.Ga; Yttrium nitride; Interstitial alloys; Transition metal nitrides; Ab initio; DFT; LAPW;
First principles investigation of the electronic structure of La2MnNiO6: An insulating ferromagnet
Keywords: Ferromagnetic oxide; DFT; LAPW; LSDA; GGA
Comparative study between LMTO and FPLAPW into the calculation of the electronic structure of carbide Cr23C6
Keywords: 70; 77.84.Bw; 71.20.--b; 31.15.NePerovskite; Carbide; Electronic structure; LMTO; LAPW
B4NB4N and Fe3BNFe3BN nitrides bands structure and theoretical determination of bulk modulus
Keywords: 70; 77.84.Bw; 71.20.--b; 31.15.NePerovskite; Nitrides; Electronic structure; LMTO; LAPW
High pressure study of the intermetallic compound UFe2Al10
Keywords: Pressure; Actinides; ThMn12; LAPW;
Structural and electronic properties of ultra-small radius SWCNT
Keywords: 61.46; 73.22; Ultra-small radius single-walled carbon nanotube; (4,0) SWCNT; Structural properties; Electronic properties; LAPW;
The influence of the concentration of Sb ions onto the local crystal and electronic structures of CuCr2âxSbxS4 (x = 0.3, 0.4, 0.5) studied by XANES and EXAFS measurements and LAPW numerical calculations
Keywords: Spin glasses; XAFS; LAPW; Spinel; Band structure; Crystal structure; Chromium;
An ab initio LAPW study of the α and β phases of bulk molybdenum trioxide, MoO3
Keywords: 71.15.Ap; 71.15.Mb; LAPW; DFT; α-MoO3; β-MoO3 and electronic structure;
Electronic structure and magnetic properties of ordered Fe1âxNix and Fe1âx Cox alloys
Keywords: 75.50.Cc; LAPW; Electronic structure; Magnetic properties; Ordered Fe1âxNix and Fe1âx Cox alloys;
Quantum delocalization of hydrogen on metal surfaces
Keywords: cmâ1; wave number (1meV=8.0657âcmâ1); DFT; density-functional theory; EELS; electron energy loss spectroscopy; EMT; effective medium theory; Ep; primary electron energy; fcc; face-centered-cubic; FWHM; full-width at half-maximum; GGA; generalized gr