Relationship between magnetic and structural properties of Ni thin films onGaAs(100)and bulk bcc Ni: First-principles calculations

2007 ◽  
Vol 75 (1) ◽  
Author(s):  
Sergii Khmelevskyi ◽  
Peter Mohn
Keyword(s):  
Thin Films ◽  
Structural Properties ◽  
First Principles ◽  
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.

Initial stages of the adsorption of Sc and ScN thin films on GaN(0001): First principles calculations

2013 ◽  
Vol 268 ◽  
pp. 16-21 ◽  
Author(s):  
J. Guerrero-Sánchez ◽  
Gregorio H. Cocoletzi ◽  
J.F. Rivas-Silva ◽  
Noboru Takeuchi
Keyword(s):  
Thin Films ◽  
First Principles ◽  
First Principles Calculations

Structural properties of tetrahedrally coordinated crystals from first-principles calculations of pressure and total energies

1985 ◽  
Vol 31 (8) ◽  
pp. 5327-5334 ◽  
Author(s):  
C. O. Rodríguez ◽  
V. A. Kuz ◽  
E. L. Peltzer y Blancá ◽  
O. M. Cappannini
Keyword(s):  
Structural Properties ◽  
First Principles ◽  
First Principles Calculations ◽  
Total Energies

The effect of sulfur on the electrical properties of S and N co-doped ZnO thin films: experiment and first-principles calculations

2015 ◽  
Vol 17 (26) ◽  
pp. 16705-16708 ◽  
Author(s):  
Wenzhe Niu ◽  
Hongbin Xu ◽  
Yanmin Guo ◽  
Yaguang Li ◽  
Zhizhen Ye ◽  
...  
Keyword(s):  
Thin Films ◽  
Electrical Properties ◽  
First Principles ◽  
Zno Thin Films ◽  
First Principles Calculations ◽  
Type Conductivity ◽  
Doped Zno ◽  
P Type ◽  
Co Doped

The S dopants in S–N co-doped ZnO contribute to easier doping and p-type conductivity, as concluded by experiment and calculations.

Large polarization and dielectric response in epitaxial SrZrO3 films

2016 ◽  
Vol 18 (11) ◽  
pp. 7680-7687 ◽  
Author(s):  
Hao Tian ◽  
Ai-Jie Mao ◽  
Hong Jian Zhao ◽  
Yingqi Cui ◽  
Hui Li ◽  
...  
Keyword(s):  
Thin Films ◽  
Dielectric Properties ◽  
First Principles ◽  
Dielectric Response ◽  
Misfit Strain ◽  
First Principles Calculations

First-principles calculations are performed to investigate the ferroelectric and dielectric properties of (001) epitaxial SrZrO3 thin films under misfit strain.

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