Magnetic and magnetocaloric properties of Ni47Mn40Sn13−xZnx alloys: Direct measurements and first-principles calculations

2020 ◽  
Vol 101 (13) ◽  
Author(s):  
A. Ghotbi Varzaneh ◽  
P. Kameli ◽  
I. Abdolhosseini Sarsari ◽  
M. Ghorbani Zavareh ◽  
C. Salazar Mejía ◽  
...  
Keyword(s):  
First Principles ◽  
First Principles Calculations ◽  
Direct Measurements ◽  
Magnetocaloric Properties

scholarly journals Semi-Experimental Determination of the Linear Clamped Electro-Optical Coefficients of Polar Crystals from Vibrational Spectroscopic Data

Crystals ◽  
2021 ◽  
Vol 12 (1) ◽  
pp. 52
Author(s):  
Eric Bouhari ◽  
Ballo Mohamadou ◽  
Patrice Bourson
Keyword(s):  
First Principles ◽  
Soft Mode ◽  
Dielectric Susceptibility ◽  
First Principles Calculations ◽  
Mode Behavior ◽  
Direct Measurements ◽  
Semi Empirical ◽  
General Method ◽  
Good Agreement

The present work highlights a new general method devoted to computations of the clamped linear electro-optical coefficients from the measured fundamental vibrational frequencies and the nonlinear dielectric susceptibility constants. The calculations are based on the formula analog to that of the Lyddane–Sachs–Teller relation, which is systematically used for the calculations of the clamped linear electro-optical coefficient of oxide ferroelectric crystals such as LiNbO3, LiTaO3, BaTiO3, PbTiO3, and KNbO3. The computed electro-optical coefficients are in good agreement with those obtained from direct measurements and the first-principles calculations or other semi-empirical models. In addition, the famous r51 or r42 coefficients of the tetragonal BaTiO3, PbTiO3, and KNbO3 crystals are finally calculated with high accuracy and discussed in connection with the soft mode behavior.

Electronic Structure and X-ray Absorption Spectra of Rutile TiO2 Using First-Principles Calculations

2014 ◽  
Vol 52 (12) ◽  
pp. 1025-1029
Author(s):  
Min-Wook Oh ◽  
Tae-Gu Kang ◽  
Byungki Ryu ◽  
Ji Eun Lee ◽  
Sung-Jae Joo ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Absorption Spectra ◽  
First Principles ◽  
First Principles Calculations ◽  
Rutile Tio2 ◽  
X Ray ◽  
X Ray Absorption

To Bend or Not to Bend, the Dilemma of Multiple Bonds

2019 ◽  
Author(s):  
Michele Pizzocchero ◽  
Matteo Bonfanti ◽  
Rocco Martinazzo
Keyword(s):  
First Principles ◽  
2D Materials ◽  
Main Group ◽  
First Principles Calculations ◽  
Group 14 ◽  
Multiple Bonds ◽  
Main Group Elements ◽  
Structural Distortions

The manuscript addresses the issue of the structural distortions occurring at multiple bonds between high main group elements, focusing on group 14. These distortions are known as trans-bending in silenes, disilenes and higher group analogues, and buckling in 2D materials likes silicene and germanene. A simple but correlated \sigma + \pi model is developed and validated with first-principles calculations, and used to explain the different behaviour of second- and higher- row elements.

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.

Combined DFT and kinetic Monte Carlo study of a bridging-spillover mechanism on fluorine-decorating graphene

2020 ◽  
Author(s):  
Jing-hua Guo ◽  
Jin-Xiang Liu ◽  
Hongbo Wang ◽  
Haiying Liu ◽  
Gang Chen
Keyword(s):  
Monte Carlo ◽  
First Principles ◽  
Kinetic Monte Carlo ◽  
Monte Carlo Study ◽  
First Principles Calculations ◽  
Graphene Surface

In this work, combining the first-principles calculations with kinetic Monte Carlo (KMC) simulations, we constructed an irregular carbon bridge on the graphene surface and explored the process of H migration...

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