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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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Ab initio calculations of the BaF2 bulk and surface F centres

Journal of physics. Condensed matter, 2006-09, Vol.18 (35), p.8367-8381

2006

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Towards a practical rechargeable 5 V Li ion battery

Physica status solidi. A, Applications and materials science, 2005-01, Vol.202 (2), p.R13-R15

2005

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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 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 for SrF2 with F- and M-centers

Computational materials science, 2008-10, Vol.43 (4), p.980-988

2008

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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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Response of Mn overlayers on Fe to external magnetic fields: Electronic structure calculations

Surface science, 2009-08, Vol.603 (16), p.2537-2543

2009

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Adsorption of single Ag and Cu atoms on regular and defective MgO(0 0 1) substrates: an ab initio study

Vacuum, 2004-05, Vol.74 (2), p.235-240

2004

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

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

2004

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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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Electronic structure of highly ordered Sr2FeMoO6: XPS and XES studies

Journal of physics. Condensed matter, 2005-07, Vol.17 (27), p.4309-4317

2005

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Structure optimization and frozen phonons in LiNbO3

The Journal of physics and chemistry of solids, 2000-02, Vol.61 (2), p.295-299

2000

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Quantum chemical modelling of electron polarons and excitons in ABO3 perovskites

Journal of physics. Condensed matter, 2000-09, Vol.12 (35), p.L557-L562

2000

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Withdrawal: First‐principles calculations of the CaF2 bulk and surface electronic structure

Physica Status Solidi (b), 2006-02, Vol.243 (2), p.555-555

2006

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Ab initio Hartree-Fock calculations of LaMnO3 (110) surfaces

Solid state communications, 2003-07, Vol.127 (5), p.367-371

2003

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Experimental and theoretical studies of polaron optical properties in KNbO3 perovskite

Solid state communications, 2004-03, Vol.129 (11), p.691-696

2004

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Quantum chemical modelling of electron polarons and 'green' luminescence in PbTiO3 perovskite crystals

Journal of physics. Condensed matter, 2002-10, Vol.14, p.L647

2002

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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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A new phase in ferroelectric oxides: The phase of charge transfer vibronic excitons

Europhysics letters, 2001-12, Vol.56 (5), p.702-708

2001

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Hybrid DFT calculations of the atomic and electronic structure for ABO 3 perovskite (0 0 1) surfaces

Surface science, 2005-01, Vol.575 (1), p.75-88

2005

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Quantum chemical modelling of ‘green’ luminescence in self activated perovskite-type oxides

Solid state communications, 2003-05, Vol.126 (5), p.301-304

2003

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

Ab initio calculations of the BaF2 bulk and surface F centres

Towards a practical rechargeable 5 V Li ion battery

Ab initio calculations of H2O and O2 adsorption on Al2O3 substrates

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

First-principles calculations for SrTiO3(100) surface structure

Ab initio calculations for SrF2 with F- and M-centers

Ab initio calculations of the hydrogen centres in CaF2 and BaF2

Response of Mn overlayers on Fe to external magnetic fields: Electronic structure calculations

Adsorption of single Ag and Cu atoms on regular and defective MgO(0 0 1) substrates: an ab initio study

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

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

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

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

Electronic structure of highly ordered Sr2FeMoO6: XPS and XES studies

Structure optimization and frozen phonons in LiNbO3

Quantum chemical modelling of electron polarons and excitons in ABO3 perovskites

Withdrawal: First‐principles calculations of the CaF2 bulk and surface electronic structure

Ab initio Hartree-Fock calculations of LaMnO3 (110) surfaces

Experimental and theoretical studies of polaron optical properties in KNbO3 perovskite

Quantum chemical modelling of electron polarons and 'green' luminescence in PbTiO3 perovskite crystals

Modelling of defects and surfaces in perovskite ferroelectrics

A new phase in ferroelectric oxides: The phase of charge transfer vibronic excitons

Hybrid DFT calculations of the atomic and electronic structure for ABO 3 perovskite (0 0 1) surfaces

Quantum chemical modelling of ‘green’ luminescence in self activated perovskite-type oxides

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