Search results for "Supercell"
showing 3 items of 23 documents
Mesoscopic Scale Structural Instability in Ferroelectrics
2009
First-principles statistics addressed to structural phase transitions and temperature development of ferroelectric response is derived within the framework of the Fokker-Planck (Smoluchowsky) equation as complementary to the Monte Carlo [R.D King-Smith., D Vanderbilt, Phys. Rev. B 49, 5828–5844 (1994)] and molecular dynamics [T. Nishimatsu, U. V Waghmare, Y. Kawazoe., D. Vanderbilt, arXiv:0804.1853v2] simulations. Illustrative example of is given for 5 × 5 × 5 BaTiO 3 supercell.
Quantum-chemical simulations of free and bound hole polarons in corundum crystal
1997
Abstract The semi-empirical method of the so-called intermediate neglect of differential overlap (INDO) has been applied to the calculations of the hole small-radius polarons in corundum crystals. Results for optimized atomic and electronic structure using two different approaches (the molecular cluster and periodic, supercell model) are critically compared. It is shown that the main results are similar in both cases.
Vacancy Defects in Ga2O3: First-Principles Calculations of Electronic Structure
2021
This research was funded by the Science Committee of the Ministry of Education and Science of the Republic of Kazakhstan (Grant No. AP08856540) as well as by the Latvian research council via the Latvian National Research Program under the topic ?High-Energy Physics and Accelerator Technologies?, Agreement No: VPP-IZM-CERN-2020/1-0002 for A.I. Popov. In addition, J. Purans is grateful to the ERAF project 1.1.1.1/20/A/057 while A. Platonenko was supported by Latvian Research Council No. LZP-2018/1-0214. The authors thank A. Lushchik and M. Lushchik for many useful discussions. The research was (partly) performed in the Institute of Solid State Physics, University of Latvia ISSP UL. ISSP UL as…