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The linear muffin-tin-orbital method based on the density-functional theory and the semi-empirical method of the Intermediate Neglect of the Differential Overlap based on the Hartreeâ€“Fock formalismâ€¦ (More)

- R. I. Eglitis
- 2008

We present the results of calculations of surface relaxations, energetics, and bonding properties for CaTiO3 001 and 011 surfaces using a hybrid description of exchange and correlation. We considerâ€¦ (More)

- R. I. Eglitis, Matthew L Rohlfing
- Journal of physics. Condensed matter : anâ€¦
- 2010

We present the results of calculations of surface relaxations, rumplings, energetics, optical band gaps, and charge distribution for the SrZrO(3) and PbZrO(3) (001) and (011) surfaces using the abâ€¦ (More)

- R. I. Eglitis
- 2007

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.â€¦ (More)

- R. I. Eglitis
- 2008

We present and discuss the results of calculations of surface relaxation and rumpling on SrTiO3 (001) and (011) surfaces. We consider both SrO and TiO2 terminations of the (001) surface, and threeâ€¦ (More)

An ab initio LMTO approach and semi-empirical quantum chemical INDO method have been used for supercell calculations of basic point defects â€“ F-type centers and hole polarons bound to cation vacancyâ€¦ (More)

- E. A. Kotomin, Sergey Piskunov, Yu. F. Zhukovskii, R. I. Eglitis, Aleksejs V. Gopejenko, D. E. Ellis
- Physical chemistry chemical physics : PCCP
- 2008

Combining B3PW hybrid exchange-correlation functional within the density functional theory (DFT) and a supercell model, we calculated from the first principles the electronic structure of both idealâ€¦ (More)

- Lixia Yue, Rui Rui Jia, H. Shi, X. He, R. I. Eglitis
- The journal of physical chemistry. A
- 2010

The ground state of H-center systems for the SrF(2) crystal is simulated with two different arrangements, which are oriented along either [100] or [111] axes. The calculations are based on hybridâ€¦ (More)

We present and discuss results of the calculations for BaTiO3 and SrTiO3 surface relaxation with different terminations using a semi-empirical shell model (SM) as well as ab initio methods based onâ€¦ (More)

Using previous results for the equilibrium geometries of stoichiometric (Al2O3)n clusters as models for non ideal alumina surfaces, we obtain, from ab-initio total energy LCAO calculations, theâ€¦ (More)