First-principles calculations on the atomic and electronic structure ofκ−Al2O3

1997 ◽  
Vol 56 (14) ◽  
pp. 8553-8558 ◽  
Author(s):  
Y. Yourdshahyan ◽  
C. Ruberto ◽  
L. Bengtsson ◽  
B. I. Lundqvist
Keyword(s):  
Electronic Structure ◽  
First Principles ◽  
First Principles Calculations ◽  
Atomic And Electronic Structure

scholarly journals Theoretical study of α- and γ-V2O5 double-walled nanotubes

2016 ◽  
Vol 56 (2) ◽  
Author(s):  
Vitaly V. Porsev ◽  
Andrei V. Bandura ◽  
Robert A. Evarestov
Keyword(s):  
Electronic Structure ◽  
First Principles ◽  
Theoretical Study ◽  
First Principles Calculations ◽  
Structure Relaxation ◽  
Atomic And Electronic Structure

The first-principles calculations of the atomic and electronic structure of double-walled nanotubes (DWNTs) of γ-V2O5 have been performed and the obtained properties have been compared with those of α-V2O5 ones. The DWNT structure relaxation leads to the formation of two types of local regions: (1) adhesion regions and (2) puckering regions. Although the structure of adhesion regions of α-V2O5 DWNTs is close to the structure of bulk α-V2O5, this is not the case for γ-V2O5 DWNTs. The resulting structure of adhesion regions in γ-V2O5 SWNTs allows us to assume the existence of hypothetical stable phases, with one of them resembling the experimentally observed R-Nb2O5 and (V0.7Mo0.3)2O5 crystals.

scholarly journals First-principles calculations of iodine-related point defects in CsPbI3

2019 ◽  
Vol 21 (15) ◽  
pp. 7841-7846 ◽  
Author(s):  
Robert A. Evarestov ◽  
Alessandro Senocrate ◽  
Eugene A. Kotomin ◽  
Joachim Maier
Keyword(s):  
Electronic Structure ◽  
Point Defects ◽  
First Principles ◽  
First Principles Calculations ◽  
Hybrid Functional ◽  
Photovoltaic Applications ◽  
Related Point ◽  
Atomic And Electronic Structure

We present here first principles hybrid functional calculations of the atomic and electronic structure of several iodine-related point defects in CsPbI3, a material relevant for photovoltaic applications.

scholarly journals First Principles Calculations of Atomic and Electronic Structure of TiAl3+- and TiAl2+-Doped YAlO3

Materials ◽  
2021 ◽  
Vol 14 (19) ◽  
pp. 5589
Author(s):  
Sergei Piskunov ◽  
Aleksejs Gopejenko ◽  
Vladimir Pankratov ◽  
Inta Isakoviča ◽  
Chong-Geng Ma ◽  
...  
Keyword(s):  
Electronic Structure ◽  
First Principles ◽  
Density Functional ◽  
First Principles Calculations ◽  
Functional Theory ◽  
Interatomic Distances ◽  
Atomic Orbitals ◽  
The Density Functional Theory ◽  
F Center ◽  
Atomic And Electronic Structure

In this paper, the density functional theory accompanied with linear combination of atomic orbitals (LCAO) method is applied to study the atomic and electronic structure of the Ti3+ and Ti2+ ions substituted for the host Al atom in orthorhombic Pbnm bulk YAlO3 crystals. The disordered crystalline structure of YAlO3 was modelled in a large supercell containing 160 atoms, allowing simulation of a substitutional dopant with a concentration of about 3%. In the case of the Ti2+-doped YAlO3, compensated F-center (oxygen vacancy with two trapped electrons) is inserted close to the Ti to make the unit cell neutral. Changes of the interatomic distances and angles between the chemical bonds in the defect-containing lattices were analyzed and quantified. The positions of various defect levels in the host band gap were determined.

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