Search results for "Linear combination of atomic orbitals"
showing 10 items of 61 documents
Transition levels of acceptor impurities in ZnO crystals by DFT-LCAO calculations
2018
This research was partly supported by the Kazakhstan Science Project № AP05134367«Synthesis of nanocrystals in track templates of SiO2/Si for sensory, nano-and optoelectronic applications» and Latvian Super Cluster (LASC), installed in the Institute of Solid State Physics (ISSP) of the University of Latvia. Authors are indebted to D. Gryaznov, A. Popov and A. Dauletbekova for stimulating discussions.
Atomic and electronic structure of hydrogen on ZnO (11̄00) surface: ab initio hybrid calculations
2013
Hydrogen atoms unavoidably incorporated into ZnO during growth of bulk samples and thin films considerably affect their electrical conductivity. The results of first principles hybrid LCAO calculations are discussed for hydrogen atoms in the bulk and on the non-polar ZnO (100) surface. The incorporation energy, the atomic relaxation, the electronic density redistribution and the electronic structure modifications are compared for the surface adsorption and bulk interstitial H positions. It is shown that hydrogen has a strong binding with the surface O ions (2.7 eV) whereas its incorporation into bulk is energetically unfavorable. Surface hydrogen atoms are very shallow donors, thus, contrib…
An ab initio study of the unimolecular decomposition mechanism of formamidine. 4-31G Characterization of potential energy hypersurface
1991
Ab initio MO calculations have been carried out for the unimolecular decomposition of formamidine. The Hartree–Fock method in LCAO approximation with the 4-31G basis set was used. The 4-31G potential hypersurface has been further studied. The stationary points (R, TS, and P) were localized. A reaction analysis by correlation of bond-order indices and localized molecular orbitals demonstrated that the decomposition is an asynchronous process. The TS can be described as four-membered ring.
The formation of silica high temperature polymorphs from quartz: Influence of grain size and mineralising agents
2015
Abstract The formation of high-temperature silica polymorphs in presence of Na and K has been studied at various temperatures and soaking times, starting from quartzes of different grain size, ex situ as well as in situ. The results show that cristobalite and tridymite formation is strongly influenced by the nature and the amount of mineraliser added. In particular, K seems to discriminate more between the two structures, as it produces the largest observed amount of cristobalite. The disappearance of quartz can be controlled by the proper combination of mineraliser/temperature/time, which in turn control the amount and the type of polymorph formed, together with the amount of amorphous mat…
Theoretical and Experimental Study of (Ba,Sr)TiO 3 Perovskite Solid Solutions and BaTiO 3 /SrTiO 3 Heterostructures
2019
This study was supported by the ERA-NET HarvEnPiez project. The authors would like to thank their national funding agencies (Latvian State Education Development Agency, Slovenian Ministry of Higher Education, Science and Technology, Romanian National Authority for Scientific Research and Innovation, CCCDI-UEFISCDI, project number 49/2016 within PNCDI III – M-ERA NET Program).
Ab initio simulation of (Ba,Sr)TiO3 and (Ba,Ca)TiO3 perovskite solid solutions
2019
Abstract The results of ab initio (first-principles) computations of structural, elastic and piezoelectric properties of Ba(1−x)SrxTiO3 (BSTO) and Ba(1−x)CaxTiO3 (BCTO) perovskite solid solutions are presented, discussed and compared. Calculations are performed with the CRYSTAL14 computer code within the linear combination of atomic orbitals (LCAO) approximation, using advanced hybrid functionals of the density-functional-theory (DFT). Supercell model allows us to simulate solid solutions with different chemical compositions (x = 0, 0.125 and 0.25) within ferroelectric tetragonal phases (x
Four-faceted nanowires generated from densely-packed TiO2 rutile surfaces: Ab initio calculations
2013
Abstract Two-dimensional (2D) slabs and monoperiodic (1D) nanowires orthogonal to the slab surface of rutile-based TiO 2 structure terminated by densely-packed surfaces and facets, respectively, have been simulated in the current study. The procedure of structural generation of nanowires (NWs) from titania slabs (2D → 1D) is described. We have simulated: ( i ) (110), (100), (101) and (001) slabs of different thicknesses as well as ( ii ) [001]- and [110]-oriented nanowires of different diameters terminated by either four types of related {110} facets or alternating { 1 1 ¯ 0 } and {001} facets, respectively. Nanowires have been described using both the Ti atom-centered rotation axes as well…
Origin of pressure-induced insulator-to-metal transition in the van der Waals compound FePS3 from first-principles calculations
2020
The authors acknowledge the assistance of the University Computer Center of Saint‐Petersburg State University in the accomplishment of high‐performance computations. A.K. is grateful to the Latvian Council of Science project no. lzp‐2018/2‐0353 for financial support.
First-principles modeling of oxygen interaction with SrTiO3(001) surface: Comparative density-functional LCAO and plane-wave study
2011
Large scale first-principles calculations based on density functional theory (DFT) employing two different methods (atomic orbitals and plane wave basis sets) were used to study the energetics, geometry, the electronic charge redistribution and migration for adsorbed atomic and molecular oxygen on defect-free SrTiO3(001) surfaces (both SrO- and TiO2-terminated), which serves as a prototype for many ABO3-type perovskites. Both methods predict substantial binding energies for atomic O adsorption at the bridge position between the oxygen surface ions and an adjacent metal ion. A strong chemisorption is caused by formation of a surface molecular peroxide ion. In contrast, the neutral molecular …
Ab initio calculations of charged point defects in GaN
2005
The Generalized Gradient Approximation (GGA) of a Density Functional Theory (DFT) in LCAO basis is used to determine electronic structure of charged point defects in hexagonal GaN. Impurities of MgGa, ZnGa, SiN and CN (the most common dopants) were considered for charge states 0, ±1, –2. The vacancies of VGa and VN were considered for charge states 0 and 0, ±1, ±2 respectively. The defects in consideration are compared from the point of view of the one-electron states localization. All the calculations were performed for a supercell containing 96 atoms. The divergence due to periodically repeated charges has been eliminated by the use of a uniform background charge of an opposite sign. (© 2…