Optical Conductivity of Disordered Alloys Calculated from First Principles

1999 ◽  
Vol 82 (10) ◽  
pp. 2139-2142 ◽  
Author(s):  
John Banhart
Keyword(s):  
Optical Conductivity ◽  
First Principles ◽  
Disordered Alloys

scholarly journals Free Energy of Metals from Quasi-Harmonic Models of Thermal Disorder

Metals ◽  
2021 ◽  
Vol 11 (2) ◽  
pp. 195
Author(s):  
Pavel A. Korzhavyi ◽  
Jing Zhang
Keyword(s):  
Free Energy ◽  
First Principles ◽  
Density Functional ◽  
Helmholtz Free Energy ◽  
Complex Materials ◽  
Predictive Capability ◽  
Temperature Dependent ◽  
Disordered Alloys ◽  
Thermal Disorder ◽  
Structure Calculations

A simple modeling method to extend first-principles electronic structure calculations to finite temperatures is presented. The method is applicable to crystalline solids exhibiting complex thermal disorder and employs quasi-harmonic models to represent the vibrational and magnetic free energy contributions. The main outcome is the Helmholtz free energy, calculated as a function of volume and temperature, from which the other related thermophysical properties (such as temperature-dependent lattice and elastic constants) can be derived. Our test calculations for Fe, Ni, Ti, and W metals in the paramagnetic state at temperatures of up to 1600 K show that the predictive capability of the quasi-harmonic modeling approach is mainly limited by the electron density functional approximation used and, in the second place, by the neglect of higher-order anharmonic effects. The developed methodology is equally applicable to disordered alloys and ordered compounds and can therefore be useful in modeling realistically complex materials.

Orbital orderings and optical conductivity of SrRuO3and CaRuO3: first-principles studies

2009 ◽  
Vol 21 (26) ◽  
pp. 265602 ◽  
Author(s):  
Guang-Tao Wang ◽  
Min-Ping Zhang ◽  
Zong-Xian Yang ◽  
Zhong Fang
Keyword(s):  
Optical Conductivity ◽  
First Principles

scholarly journals Analysis of the optical conductivity forA2IrO3(A=Na, Li)from first principles

2015 ◽  
Vol 91 (16) ◽  
Author(s):  
Ying Li ◽  
Kateryna Foyevtsova ◽  
Harald O. Jeschke ◽  
Roser Valentí
Keyword(s):  
Optical Conductivity ◽  
First Principles

scholarly journals First Principles Theory of Disordered Alloys and Alloy Phase Stability

1994 ◽  
pp. 305-359 ◽  
Author(s):  
G. M. Stocks ◽  
D. M. C. Nicholson ◽  
W. A. Shelton ◽  
B. L. Györffy ◽  
F. J. Pinski ◽  
...  
Keyword(s):  
Phase Stability ◽  
First Principles ◽  
Disordered Alloys

scholarly journals Optical conductivity of hydrogenated graphene from first principles

2014 ◽  
Vol 89 (3) ◽  
Author(s):  
Sebastian Putz ◽  
Martin Gmitra ◽  
Jaroslav Fabian
Keyword(s):  
Optical Conductivity ◽  
First Principles ◽  
Hydrogenated Graphene

First-principles study of dielectric properties and optical conductivity of Cd1−xMnxTe

2014 ◽  
Vol 72 ◽  
pp. 319-324 ◽  
Author(s):  
N. Bouarissa ◽  
A. Gueddim ◽  
S.A. Siddiqui ◽  
M. Boucenna ◽  
A. Al-Hajry
Keyword(s):  
Dielectric Properties ◽  
Optical Conductivity ◽  
First Principles ◽  
First Principles Study
Sign in / Sign up

Export Citation Format

Share Document