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.

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.

Sign in / Sign up

Export Citation Format

Share Document