Keywords: MBJ; Zinc-mercury-chalcogenide ternary alloys; FP-LAPW; WC-GGA; mBJ; GGA+U; Optoelectronic properties;
مقالات ISI MBJ (ترجمه نشده)
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Keywords: MBJ; Cadmium-mercury-chalcogenide ternary alloys; FP-LAPW; mBJ; GGA+U; Optoelectronic properties;
Keywords: MBJ; Highly mismatched alloys; Band engineering; Optoelectronic properties; DFT; mBJ;
Keywords: MBJ; EV; Engel Voskov Generalized Gradient Approximation; MBJ; Modified Becke-Johnson exchange potential; Chalcopyrite; DFT; Ternary semiconductors; Band gap energy; Density functional theory; Optical properties;
First principles calculations of the structural, electronic and optical properties of the mixed fluorides SrxCd1âxF2
Keywords: MBJ; Mixed fluorides SrxCd1âxF2; Insulators; Wide band gap; DFT; FP-LAPW; mBJ; Optical properties;
First principles investigation of optoelectronic properties of ZnXP2 (Xâ¯=â¯Si, Ge) lattice matched with silicon for tandem solar cells applications using the mBJ exchange potential
Keywords: MBJ; FP-LAPW; mBJ; Chalcopyrite; Electronic band structure; Linear optical properties;
Photophysical, transport and structure properties of Tl10Hg3Cl16 single crystals: Novel photocatalytic water-splitting solar-to-hydrogen energy conversion
Keywords: MBJ; Photocatalysts; Transport properties; Ultrafast scintillator materials; mBJ;
Investigation of the electronic and magnetic properties of Mn doped ZnO using the FP-LAPW method
Keywords: MBJ; Band gap; ZnO; mBJ; Supercell; WIEN2k; FP-LAPW;
125Te NMR shielding and optoelectronic spectra in XTe3O8 (XÂ =Â Ti, Zr, Sn and Hf) compounds: Ab initio calculations
Keywords: MBJ; NMR shielding; Optoelectronic properties; mBJ;
Comparative study of accurate experimentally determined and calculated band gap of amorphous ZnO layers
Keywords: MBJ; Thin films; UV transmittance; Thickness; X-ray diffraction; Band gap energy; MBJ; GGA; ZnO layer
High efficiency of transmittance and electrical conductivity of V doped ZnO used in solar cells applications
Keywords: MBJ; FP-LAPW; MBJ; Transparent conductive oxide; Electrical conductivity; Transmittance;
Study of properties of (Mg, Al)-codoped ZnO with GGA and mBJ approximations
Keywords: MBJ; Zn1−x−yMgxAlyOZn1−x−yMgxAlyO; GGA; mBJ; Structural properties; Optical properties; Electrical properties
Strong second harmonic generation in LiInX2 (X=Se, Te) chalcopyrite crystals as explored by first-principles methods
Keywords: MBJ; Electronic band structure; Linear optical properties; Nonlinear optical properties; mBJ
Electronic structure and transport properties of Ba2Cd2Pn3 (Pn = As and Sb): An efficient materials for energy conversion
Keywords: MBJ; Electronic properties; Transport properties; BoltzTraP code; mBJ; Energy conversion;
First principle study of spintronic properties for double perovskites Ba2XMoO6 with X=V, Cr and Mn
Keywords: MBJ; Double perovskite; Half-metallic ferromagnetic; FP-LAPW method; Mbj
The influence of replacing the pnicogens As by Sb on the optical properties of the Zintl phases Ba2Cd2Pn3 (Pn = As and Sb)
Keywords: MBJ; Optical properties; Pnicogens; Zintl phases; mBJ;
Mixed alkali and alkaline-earth borate Li2Sr4B12O23 single crystal
Keywords: MBJ; Mixed alkali and alkaline-earth; Borate Li2Sr4B12O23; Optical properties; DFT; LDA; GGA; MBJ
The electronic band structure of polar polymorph α/β-BaTeMo2O9 phases
Keywords: MBJ; Polar polymorph; α/β-BaTeMo2O9; mBJ; Electronic band structure;
First principle study of MF2 (M = Mg, Ca, Sr, Ba, Ra) compounds
Keywords: MBJ; FLAPW; Dialkali fluorides; mBJ; Electron density; Optical properties
DFT characterization of cadmium doped zinc oxide for photovoltaic and solar cell applications
Keywords: MBJ; ZnO; Wurtzite; Zincblende; DFT; FP-LAPW; mBJ; Electronic structure; Absorption spectra;
Structural, elastic, electronic and chemical bonding properties of AB (A = Sc, Y, La; B = N, P, As, Sb, Bi) from first principles
Keywords: MBJ; DFT; mBJ; Structural properties; Chemical bonding; Elastic properties;
Effect of cation substitution on electronic band structure of ZnGeAs2 pnictides: A mBJLDA approach
Keywords: MBJ; 71.15.Mb; 71.20.Nr; 71.22.+i; Band structure; DFT; FPLAPW method; Chalcopyrite; mBJ;
Full potential calculation of electronic properties of rutile RO2 (R=Si, Ge, Sn and Pb) compounds via modified Becke Johnson potential
Keywords: MBJ; Band structure; DFT; FPLAPW method; First principle; MBJ; SnO2