Surface electronic structure, relaxations and thermodynamic energies of (100), (110) and (111) surfaces of Mg2Si: A first-principles theoretical study

2020 ◽  
Vol 691 ◽  
pp. 121506
Author(s):  
Ramesh Mamindla ◽  
Manish K. Niranjan
Keyword(s):  
Electronic Structure ◽  
First Principles ◽  
Theoretical Study ◽  
Surface Electronic Structure

Methane Activation on Single-Atom Ir-doped Metal Nanoparticles from First-principles

2021 ◽  
Author(s):  
Yugang Ren ◽  
Xiaojing Liu ◽  
Zhaojun Zhang ◽  
Xiangjian Shen
Keyword(s):  
Electronic Structure ◽  
Heterogeneous Catalysis ◽  
Metal Nanoparticles ◽  
First Principles ◽  
Methane Activation ◽  
Single Atom ◽  
Surface Electronic Structure

The breaking of the C-H bond of CH4 is of great importance and one of the most efficient strategies in heterogeneous catalysis is to alter surface electronic structure by doping...

Stability and electronic structure of Ge(105)1×2: a first-principles theoretical study

2005 ◽  
Vol 576 (1-3) ◽  
pp. 61-66 ◽  
Author(s):  
T. Hashimoto ◽  
Y. Morikawa ◽  
K. Terakura
Keyword(s):  
Electronic Structure ◽  
First Principles ◽  
Theoretical Study

Optical Signature of the GaN (1010) Surface

1996 ◽  
Vol 449 ◽  
Author(s):  
C. Noguez ◽  
R. Esquivel-Sirvent ◽  
D. R. Alfonso ◽  
S. E. Ulloa ◽  
D. A. Drabold
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Dielectric Response ◽  
Theoretical Study ◽  
Tight Binding ◽  
Electronic Transitions ◽  
Surface Electronic Structure ◽  
Optical Signature ◽  
Tight Binding Method ◽  
Semi Empirical

ABSTRACTWe present a theoretical study of the optical properties of the GaN (1010) surface. We employed a semi-empirical tight-binding method to calculate the surface electronic structure. The parameters were adjusted to reproduce the correct band structure of the bulk wurzite GaN. These parameters were interpolated to the surface using Harrison’s rule. From the surface electronic structure the surface dielectric response was obtained. The dielectric response is analized in terms of surface-surface, and surface-bulk electronic transitions.

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 studies on surface electronic structure and stability of LiFePO4

2009 ◽  
Vol 476 (1-2) ◽  
pp. 462-465 ◽  
Author(s):  
Xiaofang Ouyang ◽  
Molin Lei ◽  
Siqi Shi ◽  
Cuilan Luo ◽  
Desheng Liu ◽  
...  
Keyword(s):  
Electronic Structure ◽  
First Principles ◽  
Structure And Stability ◽  
Surface Electronic Structure

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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