First-Principles Calculations of the Quantum Size Effects on the Stability and Reactivity of Ultrathin Ru(0001) Films

2015 ◽  
Vol 32 (6) ◽  
pp. 067302
Author(s):  
Ming-Yi Wu ◽  
Yu Jia ◽  
Qiang Sun
Keyword(s):  
First Principles ◽  
Size Effects ◽  
Quantum Size Effects ◽  
First Principles Calculations ◽  
Quantum Size ◽  
The Stability

First-principles study of quantum size effects in ultrathin Pb-Bi metal alloy films

2010 ◽  
Vol 81 (24) ◽  
Author(s):  
Yu Jia ◽  
S. Y. Wang ◽  
W. G. Chen ◽  
Q. Sun ◽  
H. H. Weitering ◽  
...  
Keyword(s):  
First Principles ◽  
Size Effects ◽  
Metal Alloy ◽  
Quantum Size Effects ◽  
Alloy Films ◽  
First Principles Study ◽  
Quantum Size

Quantum size effects in Pb films from first principles: The role of the substrate

2006 ◽  
Vol 74 (3) ◽  
Author(s):  
Yu Jia ◽  
Biao Wu ◽  
H. H. Weitering ◽  
Zhenyu Zhang
Keyword(s):  
First Principles ◽  
Size Effects ◽  
Quantum Size Effects ◽  
Quantum Size

Search for quantum size effects in ultrathin epitaxial metallic films

1991 ◽  
Vol 16 (6) ◽  
pp. 623-638 ◽  
Author(s):  
P.A. Badoz ◽  
F. Arnaud d'Avitaya ◽  
E. Rosencher
Keyword(s):  
Size Effects ◽  
Quantum Size Effects ◽  
Metallic Films ◽  
Quantum Size

QUANTUM-SIZE EFFECTS ON THE OPTICAL PROPERTIES OF SMALL PARTICLES

1983 ◽  
Vol 44 (C10) ◽  
pp. C10-375-C10-378 ◽  
Author(s):  
P. Ahlqvist ◽  
P. de Andrés ◽  
R. Monreal ◽  
F. Flores
Keyword(s):  
Optical Properties ◽  
Size Effects ◽  
Quantum Size Effects ◽  
Small Particles ◽  
Quantum Size

Quantum size effects in semiconducting and semimetallic films

1968 ◽  
Vol 96 (9) ◽  
pp. 61-86 ◽  
Author(s):  
B.A. Tavger ◽  
V.Ya. Demikhovskii
Keyword(s):  
Size Effects ◽  
Quantum Size Effects ◽  
Quantum Size

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.

scholarly journals Anion ordering and vacancy defects in niobium perovskite oxynitrides

2021 ◽  
Vol 2 (7) ◽  
pp. 2398-2407
Author(s):  
Joshua J. Brown ◽  
Youxiang Shao ◽  
Zhuofeng Ke ◽  
Alister J. Page
Keyword(s):  
First Principles ◽  
First Principles Calculations ◽  
Defect Engineering ◽  
Vacancy Defects ◽  
The Stability

First-principles calculations predict the stability and mobility of vacancy defects in niobium perovskite oxynitrides, aiding defect engineering for enhanced photocatalysis.

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