scholarly journals Electronic structures of hexagonalRMnO3(R=Gd, Tb, Dy, and Ho) thin films: Optical spectroscopy and first-principles calculations

2008 ◽  
Vol 77 (4) ◽  
Author(s):  
Woo Seok Choi ◽  
Dong Geun Kim ◽  
Sung Seok A. Seo ◽  
Soon Jae Moon ◽  
Daesu Lee ◽  
...  
Keyword(s):  
Thin Films ◽  
Optical Spectroscopy ◽  
First Principles ◽  
Electronic Structures ◽  
First Principles Calculations

Crystal and electronic structures of pentacene thin films from grazing-incidence x-ray diffraction and first-principles calculations

2007 ◽  
Vol 76 (23) ◽  
Author(s):  
Dmitrii Nabok ◽  
Peter Puschnig ◽  
Claudia Ambrosch-Draxl ◽  
Oliver Werzer ◽  
Roland Resel ◽  
...  
Keyword(s):  
Thin Films ◽  
First Principles ◽  
Electronic Structures ◽  
Grazing Incidence ◽  
First Principles Calculations ◽  
X Ray Diffraction ◽  
X Ray

The electronic structures of the thin films of InVO4 and TiO2 by first principles calculations

2003 ◽  
Vol 445 (2) ◽  
pp. 168-174 ◽  
Author(s):  
M. Oshikiri ◽  
M. Boero ◽  
J. Ye ◽  
F. Aryasetiawan ◽  
G. Kido
Keyword(s):  
Thin Films ◽  
First Principles ◽  
Electronic Structures ◽  
First Principles Calculations

Thermodynamic Stability of Hexagonal and Rhombohedral Bn at Cvd Conditions from Van der Waals Corrected First Principles Calculations

2019 ◽  
Author(s):  
Henrik Pedersen ◽  
Björn Alling ◽  
Hans Högberg ◽  
Annop Ektarawong
Keyword(s):  
Thin Films ◽  
Thermodynamic Stability ◽  
First Principles ◽  
Thermal Equilibrium ◽  
Density Functional ◽  
Van Der Waals ◽  
Chemical Vapor ◽  
First Principles Calculations ◽  
Functional Theory ◽  
The Stability

Thin films of boron nitride (BN), particularly the sp<sup>2</sup>-hybridized polytypes hexagonal BN (h-BN) and rhombohedral BN (r-BN) are interesting for several electronic applications given band gaps in the UV. They are typically deposited close to thermal equilibrium by chemical vapor deposition (CVD) at temperatures and pressures in the regions 1400-1800 K and 1000-10000 Pa, respectively. In this letter, we use van der Waals corrected density functional theory and thermodynamic stability calculations to determine the stability of r-BN and compare it to that of h-BN as well as to cubic BN and wurtzitic BN. We find that r-BN is the stable sp<sup>2</sup>-hybridized phase at CVD conditions, while h-BN is metastable. Thus, our calculations suggest that thin films of h-BN must be deposited far from thermal equilibrium.

Magnetism and electronic structures of bismuth (stannum) films at the CrI3 (CrBr3) interface

2021 ◽  
Vol 23 (7) ◽  
pp. 4255-4261
Author(s):  
Li Chen ◽  
Chuan Jiang ◽  
Maoyou Yang ◽  
Tao Hu ◽  
Yan Meng ◽  
...  
Keyword(s):  
First Principles ◽  
Electronic Structures ◽  
First Principles Calculations

From first-principles calculations, the magnetism and electronic structures of bilayer bismuth (stannum) films at the monolayer CrI3 (CrBr3) interface are studied.

Probing the electronic structures of Con (n = 1–5) clusters on γ-Al2O3 surfaces using first-principles calculations

2017 ◽  
Vol 19 (5) ◽  
pp. 3679-3687 ◽  
Author(s):  
Tao Yang ◽  
Masahiro Ehara
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Electronic Structures ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
First Principles Calculations ◽  
Functional Theory

Using density functional theory calculations, we discussed the geometric and electronic structures and nucleation of small Co clusters on γ-Al2O3(100) and γ-Al2O3(110) surfaces.

Stability and Structures of Constitutional Defects in Nonstoichiometric Intermetallic Compounds by First-Principles Calculations

2005 ◽  
Vol 475-479 ◽  
pp. 3111-3114
Author(s):  
Masataka Mizuno ◽  
Hideki Araki ◽  
Yasuharu Shirai
Keyword(s):  
Intermetallic Compounds ◽  
First Principles ◽  
Electronic Structures ◽  
Stoichiometric Composition ◽  
Electronic Structure Calculations ◽  
First Principles Calculations ◽  
Compositional Dependence ◽  
Wide Range ◽  
Formation Energies ◽  
Structure Calculations

Some of intermetallic compounds exist in a wide range of concentration around the stoichiometric composition. First-principles electronic structure calculations have been performed for constitutional defects in non-stoichiometric CoAl and CoTi in order to investigate their stabilities and structural relaxations induced by constitutional defects. For the evaluation of stabilities of constitutional defects, the compositional dependence curves both of formation energies and of lattice parameters are obtained by the calculations employing supercells in various sizes. The lattice relaxations around constitutional defects are discussed by analyzing the change in electronic structures induced by constitutional defects.

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