Keywords: WIEN2k انجام; Rare-earth dihydrides; TbH2.25; Density functional theory; Ab initio calculations; WIEN2k; Relaxation;
مقالات ISI WIEN2k انجام (ترجمه نشده)
مقالات زیر هنوز به فارسی ترجمه نشده اند.
در صورتی که به ترجمه آماده هر یک از مقالات زیر نیاز داشته باشید، می توانید سفارش دهید تا مترجمان با تجربه این مجموعه در اسرع وقت آن را برای شما ترجمه نمایند.
در صورتی که به ترجمه آماده هر یک از مقالات زیر نیاز داشته باشید، می توانید سفارش دهید تا مترجمان با تجربه این مجموعه در اسرع وقت آن را برای شما ترجمه نمایند.
Keywords: WIEN2k انجام; TiO2; WIEN2k; DFT; Exchange correlation functional; TCO
A first principles study of high Bi content in GaSbBi supercell structures for optoelectronic applications
Keywords: WIEN2k انجام; III-V-Bi; First principle; WIEN2K; Structural property; Optical property; 2Ñ
2Ñ
1 and 1Ñ
2Ñ
2 supercell structures;
First-principle study of structural, electronic and optical properties of Cu2FeSnS4 semiconductor
Keywords: WIEN2k انجام; Cu2FeSnS4 semiconductor; WIEN2K; Photovoltaic application; DFT; GGA-mBJ;
Structural, electronic and optical properties for chalcopyrite semiconducting materials: ab-initio computational study
Keywords: WIEN2k انجام; Chalcopyrite; FP-LAPW; Optical properties; Thin-films solar cells; Wien2k;
Spin polarization in Co2CrAl/GaAs 2D-slabs: A computational study
Keywords: WIEN2k انجام; Heusler alloy surfaces; Spintronics; WIEN2k; Density functional theory; Spin polarization; Magnetic moment;
An investigation of electronic and optical properties of InN nanosheet by first principle study
Keywords: WIEN2k انجام; Optical properties; Electronic properties; FP-LAPW; Wien2k; Nanosheet; Elastic constant;
Ground state stability of δPu by way of introducing exact exchange within a DFT potential for correlated electrons
Keywords: WIEN2k انجام; Delta plutonium; Exact exchange; Elastic constants; WIEN2k;
On the importance of local orbitals using second energy derivatives for d and f electrons
Keywords: WIEN2k انجام; LAPW; APW+lo; Local orbitals; WIEN2k; Density functional theory; Lattice constant;
Investigation of the electronic and magnetic properties of Mn doped ZnO using the FP-LAPW method
Keywords: WIEN2k انجام; Band gap; ZnO; mBJ; Supercell; WIEN2k; FP-LAPW;
First-principles study of the electronic structure of a superstoichiometric rare earth dihydride GdH2.25
Keywords: WIEN2k انجام; rare-earth dihydrides; GdH2.25; density functional theory; ab initio calculations; WIEN2k
Enhanced thermoelectric properties of AgGaTe2 utilizing carrier concentration adjusting
Keywords: WIEN2k انجام; Thermoelectric transport property; WIEN2K; Boltzmann transport theory
Ab initio study of the structural, electronic and optical properties of BAs and BN compounds and BNxAs1−x alloys
Keywords: WIEN2k انجام; FP-LAPW; DFT; Wien2k; Boron compound; BN; BNAs
Density functional and tight binding theories of electronic properties of II-VI heterostructures
Keywords: WIEN2k انجام; DFT-MBJLDA; Wien2k; NN sp3d5 and 2NN sp3sâ TB models Cd(Zn)S(Se)/Cd(S, Se, Te) heterostructures;
The crystal and electronic band structure of the diamond-like semiconductor Ag2ZnSiS4
Keywords: WIEN2k انجام; Diamond-like semiconductor; Band structure; Density of states; Wien2k; Metal sulfide;
First principles calculations of Cd and Zn chalcogenides with modified Becke–Johnson density potential
Keywords: WIEN2k انجام; DFT; LDA; MBJLDA; WIEN2k; II–VI; Cd and Zn chalcogenides; Band gap; Lattice constant; Bulk modulus; Photovoltaics
First-principles calculation of X-ray dichroic spectra within the full-potential linearized augmented planewave method: An implementation into the Wien2k code
Keywords: WIEN2k انجام; First-principles; DFT; XMCD; Full-potential LAPW; Wien2k
First-principles calculations of the structural, electronic and optical properties of cubic BxGa1−xAs alloys
Keywords: WIEN2k انجام; FP-LAPW; DFT; Wien2k; Boron compound; GaAs; BAs; Alloys
Probing magnetic order in EELS of chromite spinels using both multiple scattering (FEFF8.2) and DFT (WIEN2k)
Keywords: WIEN2k انجام; ELNES; Chromite spinels; Magnetic order; Local spin density approximation; FEFF8.2; WIEN2k
Iterative diagonalization in augmented plane wave based methods in electronic structure calculations
Keywords: WIEN2k انجام; 65F10; 65F15; 65Z05; 81-08Iterative diagonalization; Davidson method; Computational materials science; WIEN2k; APW; Augmented plane waves
Wien2wannier: From linearized augmented plane waves to maximally localized Wannier functions
Keywords: WIEN2k انجام; Electronic structure; Density functional theory; Wannier functions; Augmented plane waves; Wien2K; Wannier90
Hydrogen solid storage: First-principles study of ZrNiH3
Keywords: WIEN2k انجام; FP-LAPW; WIEN2K; Hydrides; ZrNiH3; Electronic structure; Hydrogen storage; Enthalpy of formation
Semi-empirical tight binding modelling of CdSTe/CdTe, ZnSSe/ZnSe and ZnSSe/ CdSe heterostructures
Keywords: WIEN2k انجام; sp3s⁎ tight binding; DFT; Wien2k; II–VI compounds; CdSTe/CdTe; ZnSSe/ZnSe; ZnSSe/CdSe; Heterostructures; Band gaps; Band offsets; Photovoltaics
Critic: a new program for the topological analysis of solid-state electron densities
Keywords: WIEN2k انجام; 31.15.aeQuantum Theory of Atoms in Molecules (QTAIM); Topological analysis; Electron density; WIEN2k; aiPI
Runwien: a text-based interface for the WIEN package
Keywords: WIEN2k انجام; 07.05.Bx; 31.15.ae; 71.15.-mFull-potential LAPW; WIEN2k; Scripting languages; Potential energy surfaces; Topological analysis
A theoretical study of ELNES spectra of AlxGa1-xN using Wien2k and Telnes programs
Keywords: WIEN2k انجام; 31.15.Ar; 36.20.Kd; 79.20.Uv; Simulation; ELNES; AlGaN; Wien2k; Telnes;
Electron energy loss near edge structure (ELNES) spectra of AlN and AlGaN: A theoretical study using the Wien2k and Telnes programs
Keywords: WIEN2k انجام; 31.15.Ar; 36.20.Kd; 79.20.Uv; Simulation; ELNES; AlGaN; Wien2k; Telnes;
Ab initio study of structural and electronic properties of III-arsenide binary compounds
Keywords: WIEN2k انجام; WIEN2k; Density functional theory; Electronic band structure; Semiconductor compounds; III–V Compounds; FP-LAPW; Bandgap
First principles study of structural and electronic properties of different phases of boron nitride
Keywords: WIEN2k انجام; Density functional theory; III–V Compounds; Boron nitride; Bandgap; WIEN2K; FPLAPW
A first principle study of band structure of III-nitride compounds
Keywords: WIEN2k انجام; 71.15.âm; 71.15.Ap; 71.15.Mb; 71.20.âb; 71.21.Nr; 71.55.Eq; Semiconductors; III-V Compounds; III-nitrides; Bandgap; WIEN2k; FPLAPW;