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Comparative Hybrid Hartree-Fock-DFT Calculations of WO2-Terminated Cubic WO3 as Well as SrTiO3, BaTiO3, PbTiO3 and CaTiO3 (001) Surfaces

Crystals (Basel), 2021-04, Vol.11 (4), p.455

2021

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Bulk properties and electronic structure of SrTiO3, BaTiO3, PbTiO3 perovskites: an ab initio HF/DFT study

Computational materials science, 2004-02, Vol.29 (2), p.165-178

2004

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First-principles calculations of BaZrO3(001) and (011) surfaces

Journal of physics. Condensed matter, 2007-09, Vol.19 (35), p.356004-356004 (12)

Eglitis, R I

2007

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First-principles simulations of H centers in CaF2

Computational materials science, 2014-06, Vol.89, p.247-256

2014

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Comparative ab initio calculations of SrTiO3 and CaTiO3 polar (111) surfaces

physica status solidi (b), 2015-03, Vol.252 (3), p.635-642

Eglitis, R. I.

2015

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Ab initio calculations of the atomic and electronic structure of BaZrO3 (111) surfaces

Solid state ionics, 2013-01, Vol.230, p.43-47

Eglitis, R.I.

2013

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Ab initio calculations for the F-center transfer and R centers in SrF2

Computational materials science, 2013-11, Vol.79, p.527-533

2013

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First-principles calculations of the atomic and electronic structure of SrZrO3 and PbZrO3 (001) and (011) surfaces

Journal of physics. Condensed matter, 2010-10, Vol.22 (41), p.415901-415901

2010

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First-principles calculations on surface hydroxyl impurities in BaF2

Computational materials science, 2012-02, Vol.53 (1), p.220-225

2012

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First-Principles Calculations for the H Center in SrF2 Crystals

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2010-08, Vol.114 (32), p.8444-8449

2010

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Ab initio calculations of the BaTiO3 (100) and (110) surfaces

Journal of electroceramics, 2006-07, Vol.16 (4), p.289-292

2006

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First-principles calculations for SrTiO3(100) surface structure

Surface science, 2002-07, Vol.513 (1), p.211-220

2002

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Ab initio calculations of H2O and O2 adsorption on Al2O3 substrates

Computational materials science, 2007-05, Vol.39 (3), p.587-592

2007

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Ab initio calculations of the hydrogen centres in CaF2 and BaF2

Journal of physics. Condensed matter, 2007-02, Vol.19 (5), p.056007-056007 (13)

2007

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AB INITIO CALCULATIONS OF SrTiO3, BaTiO3, PbTiO3, CaTiO3 AND BaZrO3 (001) AND (011) SURFACES

Integrated ferroelectrics, 2009-01, Vol.108 (1), p.11-20

EGLITIS, R. I.

2009

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First-principles calculations of the CaF2 bulk and surface electronic structure

Physica Status Solidi (b), 2005-08, Vol.242 (10), p.2041-2050

2005

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Comparative ab initio calculations of SrTiO3, BaTiO3, PbTiO3, and SrZrO3 (001) and (111) surfaces as well as oxygen vacancies

Low temperature physics (Woodbury, N.Y.), 2022-01, Vol.48 (1), p.80-88

2022

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Quantum chemical modelling of electron polarons and charge-transfer vibronic excitons in BaTiO3 perovskite crystals

Journal of physics. Condensed matter, 2002-04, Vol.14 (14), p.3735-3741

2002

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Ab initio calculations of the oxygen-vacancy dipoles and M centers in CaF2

Computational materials science, 2007-04, Vol.39 (2), p.430-436

2007

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Ab initio computations of BaZrO3, CaTiO3, SrTiO3 perovskite as well as WO3 and ReO3 (001) surfaces

Low temperature physics (Woodbury, N.Y.), 2022-10, Vol.48 (10), p.811-818

2022

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Ab Initio Calculations of the Transfer and Aggregation of F Centers in CaF2

Journal of physical chemistry. C, 2012-02, Vol.116 (7), p.4832-4839

2012

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Ab initio calculations of PbTiO3/SrTiO3 (001) heterostructures

Physica status solidi. C, 2016-12, Vol.13 (10-12), p.913-920

2016

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Ab initio study of the SrTiO3, BaTiO3 and PbTiO3 (001) surfaces

Ceramics international, 2004, Vol.30 (7), p.1989-1992

2004

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Modelling of defects and surfaces in perovskite ferroelectrics

Phys. Status Solidi (b). Vol. 236, no. 2, pp. 253-264. 2003, 2003-03, Vol.236 (2), p.253-264

2003

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Comparative Ab initio Calculations for ABO3 Perovskite (001), (011) and (111) as well as YAlO3 (001) Surfaces and F Centers

Journal of Nano- and Electronic Physics, 2019, Vol.11 (1), p.1001-1001-6

2019

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Comparative Hybrid Hartree-Fock-DFT Calculations of WO2-Terminated Cubic WO3 as Well as SrTiO3, BaTiO3, PbTiO3 and CaTiO3 (001) Surfaces

Bulk properties and electronic structure of SrTiO3, BaTiO3, PbTiO3 perovskites: an ab initio HF/DFT study

First-principles calculations of BaZrO3(001) and (011) surfaces

First-principles simulations of H centers in CaF2

Comparative ab initio calculations of SrTiO3 and CaTiO3 polar (111) surfaces

Ab initio calculations of the atomic and electronic structure of BaZrO3 (111) surfaces

Ab initio calculations for the F-center transfer and R centers in SrF2

First-principles calculations of the atomic and electronic structure of SrZrO3 and PbZrO3 (001) and (011) surfaces

First-principles calculations on surface hydroxyl impurities in BaF2

First-Principles Calculations for the H Center in SrF2 Crystals

Ab initio calculations of the BaTiO3 (100) and (110) surfaces

First-principles calculations for SrTiO3(100) surface structure

Ab initio calculations of H2O and O2 adsorption on Al2O3 substrates

Ab initio calculations of the hydrogen centres in CaF2 and BaF2

AB INITIO CALCULATIONS OF SrTiO3, BaTiO3, PbTiO3, CaTiO3 AND BaZrO3 (001) AND (011) SURFACES

First-principles calculations of the CaF2 bulk and surface electronic structure

Comparative ab initio calculations of SrTiO3, BaTiO3, PbTiO3, and SrZrO3 (001) and (111) surfaces as well as oxygen vacancies

Quantum chemical modelling of electron polarons and charge-transfer vibronic excitons in BaTiO3 perovskite crystals

Ab initio calculations of the oxygen-vacancy dipoles and M centers in CaF2

Ab initio computations of BaZrO3, CaTiO3, SrTiO3 perovskite as well as WO3 and ReO3 (001) surfaces

Ab Initio Calculations of the Transfer and Aggregation of F Centers in CaF2

Ab initio calculations of PbTiO3/SrTiO3 (001) heterostructures

Ab initio study of the SrTiO3, BaTiO3 and PbTiO3 (001) surfaces

Modelling of defects and surfaces in perovskite ferroelectrics

Comparative Ab initio Calculations for ABO3 Perovskite (001), (011) and (111) as well as YAlO3 (001) Surfaces and F Centers

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