scholarly journals First Principles Prediction of Topological Phases in Thin Films of Pyrochlore Iridates

2015 ◽  
Vol 5 (1) ◽  
Author(s):  
Xiang Hu ◽  
Zhicheng Zhong ◽  
Gregory A. Fiete
Keyword(s):  
Thin Films ◽  
First Principles ◽  
Topological Phases

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 Tailoring the anomalous Hall effect of SrRuO3 thin films by strain: A first principles study

2021 ◽  
Vol 129 (9) ◽  
pp. 093904
Author(s):  
Kartik Samanta ◽  
Marjana Ležaić ◽  
Stefan Blügel ◽  
Yuriy Mokrousov
Keyword(s):  
Thin Films ◽  
Hall Effect ◽  
First Principles ◽  
Anomalous Hall Effect ◽  
First Principles Study

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

Strain-induced insulating ferromagnetism in LaMnO3 thin films from first-principles investigations

2018 ◽  
Vol 466 ◽  
pp. 406-410 ◽  
Author(s):  
Chonggui Zhong ◽  
Xinle Lu ◽  
Yingchun Wan ◽  
Yi Min ◽  
Zhiyun Zhao ◽  
...  
Keyword(s):  
Thin Films ◽  
First Principles

scholarly journals First principles study of reactions in alucone growth: the role of the organic precursor

2020 ◽  
Vol 49 (25) ◽  
pp. 8710-8721
Author(s):  
Arbresha Muriqi ◽  
Michael Nolan
Keyword(s):  
Thin Films ◽  
Molecular Mechanism ◽  
First Principles ◽  
Organic Precursor ◽  
First Principles Study ◽  
Inorganic Thin Films ◽  
Aluminium Alkoxides

First principles investigation of the molecular mechanism of the growth of hybrid organic–inorganic thin films of aluminium alkoxides, known as “alucones”.

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.

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