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Investigation of electronic structure and optical properties of MgAl2O4: DFT approach
The electronic band structure, electronic charge density distribution and optical properties of MgAl2O4 were calculated using the full potential linear augmented plane wave. The exchange correlation potential was solved by ...
BE - Teoretická fyzika
- 2014 •
- Jx •
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Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
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Electronic and optical properties of the SiB2O4 (B=Mg, Zn, and Cd) spinel oxides: An ab initio study with the Tran-Blaha-modified Becke-Johnson density functional
to the exchange-correlation potential are consistent with the literature data. To calculate the electronic properties, the exchange-correlation potential is treated with various functionals, and we find that the n...
BE - Teoretická fyzika
- 2014 •
- Jx •
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Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
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First principles prediction of the elastic, electronic and optical properties of Sn3X4 (X = P, As, Sb, Bi) compounds: Potential photovoltaic absorbers
using GGA-PBE. In addition, The Tran-Blaha modified Becke-Johnson exchange potentialWe report a first-principles study of structural, mechanical and optoelectronic properties of the Sn3X4 (X = P, As, Sb, Bi) compo...
Optics (including laser optics and quantum optics)
- 2019 •
- Jimp •
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Jimp - Článek v periodiku v databázi Web of Science
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Thermoelectric properties of highly-mismatched alloys of GaNxAs1x from first- to second-principles methods: energy conversion
in the BoltzTraP code. The electronic structures are calculated using the full potential linearized augmented plane wave method within the recently modified Becke-Johnson potential to solve the exchange c...
BE - Teoretická fyzika
- 2016 •
- Jx •
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Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
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Structural, electronic, and optical properties of orthorhombic and triclinic BiNbO4 determined via DFT calculations
We performed ab initio calculations using the FPLAW method with the local density approximation (LDA) implemented in the WIEN2 k code for the orthorhombic (a) and triclinic (b) phases of BiNbO4. The modified Becke-Johnson exchan...
BE - Teoretická fyzika
- 2014 •
- Jx •
- Link
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Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
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Specific features of electronic structures and optical susceptibilities of molybdenum oxide
approximation (EVGGA) and the modified Becke-Johnson potential (mBJ). of exchange correlation potentials, namely, the local density approximation (CA-LDAOrthorhombic molybdenum trioxide, a-MoO3, is compre...
BE - Teoretická fyzika
- 2015 •
- Jx •
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Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
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Electronic properties of orthorhombic BaSn2S5 single crystal
, Engel-Vosko generalized gradient approximation and the modified Becke-Johnson to solve the exchange correlation potential. The calculated energy gaps obtained using these approximations are 1.42 eV, 1.59 eV, 2.03...
BE - Teoretická fyzika
- 2015 •
- Jx •
- Link
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Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
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Two haloid borate crystals with large nonlinear optical response
The photophysical properties of the noncentrosymmetric haloid borates K3B6O10X (X = Cl or Br) are calculated using density functional theory within the recently modified Becke–Johnson potential......
Atomic, molecular and chemical physics (physics of atoms and molecules including collision, interaction with radiation, magnetic resonances, Mössbauer effect)
- 2017 •
- Jimp •
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Jimp - Článek v periodiku v databázi Web of Science
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Electronic structure and transport properties of Ba2Cd2Pn3 (Pn = Asand Sb): An efficient materials for energy conversion
The full potential method within the recently modified Becke-Johnson potential explore that the Ba2Cd2Pn3 (Pn = As and Sb) compounds are narrow band gap semiconductors....
BE - Teoretická fyzika
- 2016 •
- Jx •
- Link
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Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
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Modified Becke-Johnson (mBJ) exchange potential investigations of the optoelectronic structure of the quaternary diamond-like semiconductors Li2CdGeS4 and Li2CdSnS4
Li2CdGeS4 a Li2CdSnS4 sloučeniny jsou diamantu podobné polovodiče (DLSs) a byla zkoumána jejich elektronická struktura a optické vlastnosti pro potenciální optoelektronické aplikace. Hustota funkční teorie v rámci modifikovaného Becke-Jo...
BE - Teoretická fyzika
- 2015 •
- Jx •
- Link
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
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