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pro vyhledávání: '"Eglitis, R I"'
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Autor:
Eglitis, R. I., Vanderbilt, David
Publikováno v:
Phys. Rev. B 78, 155420 (2008)
We present the results of calculations of surface relaxations, energetics, and bonding properties for CaTiO3 (001) and (011) surfaces using a hybrid B3PW description of exchange and correlation. We consider both CaO and TiO2 terminations of the non-p
Externí odkaz:
http://arxiv.org/abs/0807.4911
Autor:
Eglitis, R. I., Vanderbilt, David
We present and discuss the results of calculations of surface relaxations and rumplings for the (001) and (011) surfaces of BaTiO3 and PbTiO3, using a hybrid B3PW description of exchange and correlation. On the (001) surfaces, we consider both AO (A
Externí odkaz:
http://arxiv.org/abs/0710.2112
Publikováno v:
Phys. Rev. B 60(1), p.1-5 (1999)
The ab initio linear muffin-tin-orbital (LMTO) formalism and the semi-empirical method of the Intermediate Neglect of the Differential Overlap (INDO) based on the Hartree-Fock formalism are combined for the study of the hole polarons (a hole trapped
Externí odkaz:
http://arxiv.org/abs/cond-mat/9903366
Autor:
Eglitis, R. I., Kotomin, E. A., Postnikov, A. V., Christensen, N. E., Korotin, M. A., Borstel, G.
An ab initio LMTO approach and semi-empirical quantum chemical INDO method have been used for supercell calculations of basic point defects - F-type centers and hole polarons bound to cation vacancy - in partly covalent perovskite KNbO3. We predict t
Externí odkaz:
http://arxiv.org/abs/cond-mat/9812078
Publikováno v:
AIP Conference Proceedings 436 (1998) 207
The LMTO method based on the density-functional theory and the semi-empirical INDO method based on the Hartree--Fock formalism are used for the supercell study of the F centers in cubic and orthorhombic ferroelectric KNbO3 crystals. Two electrons are
Externí odkaz:
http://arxiv.org/abs/cond-mat/9803235
Publikováno v:
Phys. Rev. B 56 (1997) 8599
The linear muffin-tin-orbital method combined with density functional theory (local approximation) and the semiempirical method of the intermediate neglect of the differential overlap (INDO) based on the Hartree-Fock formalism are used for the study
Externí odkaz:
http://arxiv.org/abs/cond-mat/9707142
Publikováno v:
Phys. Rev. B 55 (1997) 12976
In extension of our previous study of KNbO_3 by the semiempirical Hartree-Fock method we present parameterization and total-energy results for non-ferroelectric KTaO_3 as a pure crystal (concentrating on the frozen phonon calculations) and that with
Externí odkaz:
http://arxiv.org/abs/cond-mat/9703031
Publikováno v:
Phys. Rev. B 54 (1996) 2421
In applying the semiempirical intermediate neglect of differential overlap (INDO) method based on the Hartree-Fock formalism to a cubic perovskite-based ferroelectric material KNbO3, it was demonstrated that the accuracy of the method is sufficient f
Externí odkaz:
http://arxiv.org/abs/mtrl-th/9606001
Akademický článek
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