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Piskunov, S, Heifets, E, Eglitis, R.I, Borstel, G (2004) Bulk properties and electronic structure of SrTiO3, BaTiO3, PbTiO3 perovskites: an ab initio HF/DFT study. Computational Materials Science, 29 (2). 165-178 doi:10.1016/j.commatsci.2003.08.036

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Reference TypeJournal (article/letter/editorial)
TitleBulk properties and electronic structure of SrTiO3, BaTiO3, PbTiO3 perovskites: an ab initio HF/DFT study
JournalComputational Materials Science
AuthorsPiskunov, SAuthor
Heifets, EAuthor
Eglitis, R.IAuthor
Borstel, GAuthor
Year2004 (February)Volume29
Issue2
PublisherElsevier BV
DOIdoi:10.1016/j.commatsci.2003.08.036Search in ResearchGate
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Mindat Ref. ID9503834Long-form Identifiermindat:1:5:9503834:0
GUID0
Full ReferencePiskunov, S, Heifets, E, Eglitis, R.I, Borstel, G (2004) Bulk properties and electronic structure of SrTiO3, BaTiO3, PbTiO3 perovskites: an ab initio HF/DFT study. Computational Materials Science, 29 (2). 165-178 doi:10.1016/j.commatsci.2003.08.036
Plain TextPiskunov, S, Heifets, E, Eglitis, R.I, Borstel, G (2004) Bulk properties and electronic structure of SrTiO3, BaTiO3, PbTiO3 perovskites: an ab initio HF/DFT study. Computational Materials Science, 29 (2). 165-178 doi:10.1016/j.commatsci.2003.08.036
In(2004, February) Computational Materials Science Vol. 29 (2) Elsevier BV

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Eglitis, R.I., Piskunov, S., Heifets, E., Kotomin, E.A., Borstel, G. (2004) Ab initio study of the SrTiO3, BaTiO3 and PbTiO3 (001) surfaces. Ceramics International, 30. 1989-1992 doi:10.1016/j.ceramint.2003.12.176
Piskunov, S., Kotomin, E.A., Heifets, E., Maier, J., Eglitis, R.I., Borstel, G. (2005) Hybrid DFT calculations of the atomic and electronic structure for ABO3 perovskite (001) surfaces. Surface Science, 575 (1). 75-88 doi:10.1016/j.susc.2004.11.008
Shi, H., Eglitis, R.I., Borstel, G. (2007) Ab initio calculations of the oxygen–vacancy dipoles and M centers in CaF2. Computational Materials Science, 39 (2). 430-436 doi:10.1016/j.commatsci.2006.07.015
Eglitis, R.I, Kotomin, E.A, Borstel, G (2004) Computer modelling of point defects in ABO3 perovskites and MgO. Computational Materials Science, 30 (3). 376-382 doi:10.1016/j.commatsci.2004.02.030
Fernández, E.M., Eglitis, R.I., Borstel, G., Balbás, L.C. (2007) Ab initio calculations of H2O and O2 adsorption on Al2O3 substrates. Computational Materials Science, 39 (3). 587-592 doi:10.1016/j.commatsci.2006.08.010
Heifets, E., Eglitis, R.I., Kotomin, E.A., Maier, J., Borstel, G. (2002) First-principles calculations for SrTiO3() surface structure. Surface Science, 513 (1). 211-220 doi:10.1016/s0039-6028(02)01730-2
Kotomin, E.A., Christensen, N.E., Eglitis, R.I., Borstel, G. (1998) A comparative study of the atomic and electronic structure of F centers in ferroelectric KNbO3: Ab initio and semi-empirical calculations. Computational Materials Science, 10 (1). 339-345 doi:10.1016/s0927-0256(97)00134-1
Eglitis, Roberts I. (2015) Ab initio hybrid DFT calculations of BaTiO3, PbTiO3, SrZrO3 and PbZrO3 (111) surfaces. Applied Surface Science, 358. 556-562 doi:10.1016/j.apsusc.2015.08.010
Eglitis, R. I., Piskunov, S., Zhukovskii, Yu. F. (2016) Ab initio calculations of PbTiO3 /SrTiO3 (001) heterostructures. physica status solidi (c), 13 (10). 913-920 doi:10.1002/pssc.201600074
Atanelov, J., Mohn, P. (2016) The electronic and magnetic properties of anion doped (C, N, S) GaFeO3; an ab initio DFT study. Computational Materials Science, 117. 380-389 doi:10.1016/j.commatsci.2016.02.017
Piskunov, Sergei, Eglitis, Roberts I. (2015) First principles hybrid DFT calculations of BaTiO3/SrTiO3(001) interface. Solid State Ionics, 274. 29-33 doi:10.1016/j.ssi.2015.02.020
 
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