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.

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 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.

Theoretical study of stability and electronic structure of the new type of ferroelectric materials XSnO3 (X = Mn, Zn, Fe, Mg)

2014 ◽  
Vol 28 (31) ◽  
pp. 1450224 ◽  
Author(s):  
Wei-Ling Zhu ◽  
Xing-Yuan Chen ◽  
Yu-Jun Zhao ◽  
Tian-Shu Lai
Keyword(s):  
Electronic Structure ◽  
First Principles ◽  
Chemical Potential ◽  
Theoretical Study ◽  
Ferroelectric Materials ◽  
Potential Range ◽  
First Principles Calculations ◽  
Equilibrium Conditions ◽  
New Type ◽  
Structure Calculations

Based on first-principles calculations and thermodynamic stability analysis, we find that MnSnO 3 and MgSnO 3 could be synthesized under restricted condition, as their bulk phases are stable in a limited chemical potential range with respect to the competing phases. It is also found that FeSnO 3 and ZnSnO 3 are unstable under thermodynamic equilibrium conditions. Electronic structure calculations suggest that the hybridization between TM (transition metal) and O could play important roles for magnetoelectric properties in the XSnO 3 (X = Mn, Zn, Fe), while the hybridization between Sn and O dominates in MgSnO 3.

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