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.

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.

Pressure effects on the metallization and dielectric properties of GaP

2021 ◽  
Author(s):  
Hao Liu ◽  
Jia Wang ◽  
Guozhao Zhang ◽  
Yonghao Han ◽  
Baojia Wu ◽  
...  
Keyword(s):  
Dielectric Properties ◽  
First Principles ◽  
High Pressures ◽  
Pressure Effects ◽  
First Principles Calculations ◽  
Impedance Measurements ◽  
Resistivity Measurements

The metallization and dielectric properties of GaP were systematically studied under high pressures up to 30.2 GPa with resistivity measurements, impedance measurements and first-principles calculations. GaP was found to transform...

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

scholarly journals Reversal of the Lattice Structure inSrCoOxEpitaxial Thin Films Studied by Real-Time Optical Spectroscopy and First-Principles Calculations

2013 ◽  
Vol 111 (9) ◽  
Author(s):  
Woo Seok Choi ◽  
Hyoungjeen Jeen ◽  
Jun Hee Lee ◽  
S. S. Ambrose Seo ◽  
Valentino R. Cooper ◽  
...  
Keyword(s):  
Thin Films ◽  
Real Time ◽  
Optical Spectroscopy ◽  
First Principles ◽  
Lattice Structure ◽  
First Principles Calculations

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.

First principles calculations of magnetism, dielectric properties and spin–phonon coupling in double perovskite Bi2CoMnO6

2012 ◽  
Vol 24 (29) ◽  
pp. 295901 ◽  
Author(s):  
Satadeep Bhattacharjee ◽  
Olle Eriksson ◽  
Biplab Sanyal
Keyword(s):  
Dielectric Properties ◽  
First Principles ◽  
Double Perovskite ◽  
First Principles Calculations ◽  
Phonon Coupling

Electronic structure, optical and dielectric properties of BaTiO3/CaTiO3/SrTiO3 ferroelectric superlattices from first-principles calculations

2015 ◽  
Vol 3 (33) ◽  
pp. 8625-8633 ◽  
Author(s):  
Bingcheng Luo ◽  
Xiaohui Wang ◽  
Enke Tian ◽  
Guowu Li ◽  
Longtu Li
Keyword(s):  
Electronic Structure ◽  
Dielectric Properties ◽  
Thermodynamic Properties ◽  
First Principles ◽  
Lattice Vibrations ◽  
First Principles Calculations ◽  
Optical Dielectric

The electronic structure, lattice vibrations, and optical, dielectric and thermodynamic properties of BaTiO3/CaTiO3/SrTiO3 (BT/CT/ST) ferroelectric superlattices are calculated by using first-principles calculations.

Interaction of Magnetic Impurities with Surfaces

1997 ◽  
Vol 475 ◽  
Author(s):  
L. Szunyogh ◽  
B.L. Györffy
Keyword(s):  
Thin Films ◽  
Fermi Surface ◽  
Magnetic Anisotropy ◽  
First Principles ◽  
Anisotropy Constant ◽  
Thickness Dependence ◽  
Magnetic Impurities ◽  
First Principles Calculations ◽  
Spin Polarized ◽  
Fe Impurity

ABSTRACTThe interaction of a magnetic (Fe) impurity with the surface of a non-magnetic (Au) semi-infinite host is investigated in terms of fully relativistic spin-polarized first principles calculations. It is shown that the surface induces a magnetic anisotropy on the impurity which is considerably larger than in the bulk. It is also found that the anisotropy constant K(d) is an oscillating function of the distance d between the impurity and the surface with an amplitude which falls as 1/d2 and a period which is determined by the shape of the Fermi Surface of the bulk Au host. However, the question still remains open whether the magnitude of the anisotropy energy is sufficiently large to explain the thickness dependence of the Kondo amplitude B in thin films of dilute FecAu1-c alloys.

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