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First-principles study of the BiMO4 antisite defect in the Bi12MO20 (M=Si, Ge, Ti) sillenite compounds

Journal of physics. Condensed matter, 2013-12, Vol.25 (49), p.495505-495505

2013

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Charging behavior of ZnMn2O4 and LiMn2O4 in a zinc- and lithium-ion battery: an ab initio study

JPhys Energy, 2024-04, Vol.6 (2), p.025025

2024

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Electronic structure and optical absorption of the Bi4Ge3O12 and the Bi4Si3O12 scintillators in ultraviolet region: An ab initio study

Journal of applied physics, 2009-07, Vol.106 (1)

2009

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Ab initio study of structural, electronic and optical properties of the Bi12TiO20 sillenite crystal

Computational materials science, 2010-08, Vol.49 (2), p.321-325

2010

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Antisite defect as rule for photorefractive, photochromic and photocatalytic properties of Bi12MO20 (M = Ge, Si, Ti) sillenite crystals

Journal of alloys and compounds, 2017-10, Vol.720, p.187-195

2017

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Non-collinear spin DFT study of the ground state magnetic structure, optical and electronic properties of the hexagonal LuFeO3 multiferroic

Journal of alloys and compounds, 2020-01, Vol.813, p.152227, Article 152227

2020

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Electronic structure and optical properties of magnesium tetraborate: An ab initio study

Computational materials science, 2016-11, Vol.124, p.1-7

2016

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An ab-initio study of electronic and optical properties of corundum Al2O3 doped with Sc, Y, Zr, and Nb

Journal of applied physics, 2012-11, Vol.112 (9)

2012

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Origin of a large difference of power conversion efficiency between the hexagonal LuMnO3 and the hexagonal LuFeO3 ferroelectric photovoltaics

Materials chemistry and physics, 2021-04, Vol.263, p.124344, Article 124344

2021

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Theoretical study of structural, electronic and magnetic properties of the spinel Co3O4 under the pressure from 0 to 30 GPa

Journal of magnetism and magnetic materials, 2019-08, Vol.484, p.21-30

2019

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Structural, bonding, and electronic properties of the hexagonal ferroelectric and paraelectric phases of LuMnO3 compound: a density functional theory study

The Journal of chemical physics, 2015-02, Vol.142 (7), p.074703-074703

2015

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Electronic structure and optical properties of lithium tetraborate detector calculated using semi-local exchange correlation potential

Computational materials science, 2014-12, Vol.95, p.271-275

2014

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Charging behavior of ZnMn 2 O 4 and LiMn 2 O 4 in a zinc- and lithium-ion battery: an ab initio study

JPhys Energy, 2024, Vol.6 (2), p.25025

2024

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The first-principles study of electronic and optical properties of BGO and BSO scintillators

Optical materials, 2008-03, Vol.30 (7), p.1189-1192

2008

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Ab initio study of electronic, magnetic and optical properties of CuWO4 tungstate

Computational materials science, 2011, Vol.50 (3), p.1179-1186

2011

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Analysis of Orbital Hybridization in the Magnetoelectric } Crystal From First Principles Calculations

IEEE transactions on magnetics, 2013-08, Vol.49 (8), p.4687-4690

2013

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First-principles study of the electronic structure and optical properties of the pure BaY2F8

Optical materials, 2010-10, Vol.32 (12), p.1633-1636

2010

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Influence of Cd impurity on the electronic properties of CuAlO2 delafossite: first-principles calculations

Journal of physics. Condensed matter, 2002-06, Vol.14 (22), p.5517-5528, Article 305

2002

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The local structure around the Nd impurity incorporated into the Bi4Ge3O12 crystal matrix: An ab initio study

Solid state communications, 2010-07, Vol.150 (27-28), p.1241-1244

2010

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Structural, electronic and optical characterization of substitutional Ag defect in Li2B4O7 scintillator

The Journal of physics and chemistry of solids, 2020-11, Vol.146, p.109615, Article 109615

2020

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Ab initio study of the phonon and thermodynamic properties of the scheelite MWO4 (M = Ba, Sr or Ca) compounds

Solid state communications, 2021-07, Vol.333, p.114290, Article 114290

2021

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Theoretical study of electronic and optical properties of the scheelite MWO4 (M = Ca, Sr or Ba) compounds by applying the modified Becke-Johnson exchange-correlation potential

Optical materials, 2019-06, Vol.92, p.187-194

2019

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Photoferroic prospective of multiferroic HoMnO3 compound, evaluated on the base of the DFT study of its magnetic, electronic, and optical properties

The Journal of physics and chemistry of solids, 2023-06, Vol.177, p.111301, Article 111301

2023

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Ground-state magnetic structure of hexagonal YMnO3 compound: A non-collinear spin density functional theory study

Journal of magnetism and magnetic materials, 2016-10, Vol.416, p.236-240

2016

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Structural, electronic and optical properties of the YVO4:Eu3+ red phosphor

Optical materials, 2023-09, Vol.143, p.114151, Article 114151

2023

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First-principles study of the BiMO4 antisite defect in the Bi12MO20 (M=Si, Ge, Ti) sillenite compounds

Charging behavior of ZnMn2O4 and LiMn2O4 in a zinc- and lithium-ion battery: an ab initio study

Electronic structure and optical absorption of the Bi4Ge3O12 and the Bi4Si3O12 scintillators in ultraviolet region: An ab initio study

Ab initio study of structural, electronic and optical properties of the Bi12TiO20 sillenite crystal

Antisite defect as rule for photorefractive, photochromic and photocatalytic properties of Bi12MO20 (M = Ge, Si, Ti) sillenite crystals

Non-collinear spin DFT study of the ground state magnetic structure, optical and electronic properties of the hexagonal LuFeO3 multiferroic

Electronic structure and optical properties of magnesium tetraborate: An ab initio study

An ab-initio study of electronic and optical properties of corundum Al2O3 doped with Sc, Y, Zr, and Nb

Origin of a large difference of power conversion efficiency between the hexagonal LuMnO3 and the hexagonal LuFeO3 ferroelectric photovoltaics

Theoretical study of structural, electronic and magnetic properties of the spinel Co3O4 under the pressure from 0 to 30 GPa

Structural, bonding, and electronic properties of the hexagonal ferroelectric and paraelectric phases of LuMnO3 compound: a density functional theory study

Electronic structure and optical properties of lithium tetraborate detector calculated using semi-local exchange correlation potential

Charging behavior of ZnMn 2 O 4 and LiMn 2 O 4 in a zinc- and lithium-ion battery: an ab initio study

The first-principles study of electronic and optical properties of BGO and BSO scintillators

Ab initio study of electronic, magnetic and optical properties of CuWO4 tungstate

Analysis of Orbital Hybridization in the Magnetoelectric } Crystal From First Principles Calculations

First-principles study of the electronic structure and optical properties of the pure BaY2F8

Influence of Cd impurity on the electronic properties of CuAlO2 delafossite: first-principles calculations

The local structure around the Nd impurity incorporated into the Bi4Ge3O12 crystal matrix: An ab initio study

Structural, electronic and optical characterization of substitutional Ag defect in Li2B4O7 scintillator

Ab initio study of the phonon and thermodynamic properties of the scheelite MWO4 (M = Ba, Sr or Ca) compounds

Theoretical study of electronic and optical properties of the scheelite MWO4 (M = Ca, Sr or Ba) compounds by applying the modified Becke-Johnson exchange-correlation potential

Photoferroic prospective of multiferroic HoMnO3 compound, evaluated on the base of the DFT study of its magnetic, electronic, and optical properties

Ground-state magnetic structure of hexagonal YMnO3 compound: A non-collinear spin density functional theory study

Structural, electronic and optical properties of the YVO4:Eu3+ red phosphor

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