Results 41 to 50 of about 978,564 (238)

Dynamic flexoelectric effect in perovskites from first principles calculations

, 2015
Using the dynamical matrix of a crystal obtained from ab initio calculations, we have evaluated for the first time the strength of the dynamic flexoelectric effect and found it comparable to that of the static bulk flexoelectric effect, in agreement with
Kvasov, Alexander, Tagantsev, Alexander K.   +1 more
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First-principles dynamics of electrons and phonons [PDF]

, 2016
First-principles calculations combining density functional theory and many-body perturbation theory can provide microscopic insight into the dynamics of electrons and phonons in materials.
Bernardi, Marco
core   +2 more sources

First-principles Calculations of TlCdF3 Compound under Pressure

Sakarya Üniversitesi Fen Bilimleri Enstitüsü Dergisi
The present study focused on investigating various properties including structural, elastic, electronic, and optical of TlCdF3 compound under hydrostatic pressure using Density Functional Theory (DFT).
Belgin Koçak, Yasemin Çiftci
doaj   +1 more source

Prediction of four Si3N4 compounds by first-principles calculations

AIP Advances, 2023
Four Si3N4 crystal structures were predicted using an ab initio evolutionary methodology. The mechanical and dynamic stabilities were confirmed by the density functional theory assuming zero-pressure conditions. Energetic stability calculations indicated
Qiaohe Wu, Zhongtang Huo, Chong Chen, Xiuqing Li, Zhou Wang, Changji Wang, Lianjie Zhang, Yufei Gao, Mei Xiong, Kunming Pan   +9 more
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The Verification of Thermoelectric Performance Obtained by High-Throughput Calculations: The Case of GeS2 Monolayer From First-Principles Calculations

Frontiers in Materials, 2021
Electronic fitness function (EFF, achieved by the electrical transport properties) as a new quantity to estimate thermoelectric (TE) performance of semiconductor crystals is usually used for screening novel TE materials.
Xiaolian Wang, Wei Feng, Chen Shen, Zhehao Sun, Hangbo Qi, Mao Yang, Yonghui Liu, Yuchen Wu, Xiaoqiang Wu   +8 more
doaj   +1 more source

Calculations of Hubbard U from first-principles

, 2006
The Hubbard \emph{U} of the \emph{3d} transition metal series as well as SrVO$_{3}$, YTiO$_{3}$, Ce and Gd has been estimated using a recently proposed scheme based on the random-phase approximation.
D. Pines, F. Aryasetiawan, K. Karlsson, L. Hedin, O. Jepsen, U. Schönberger, U. von Barth   +6 more
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Application of Materials Genome Methods in Thermoelectrics

Frontiers in Materials, 2022
Materials genome methods have played an essential role in accelerating the discovery of high-performance novel materials, and include high-throughput calculation, database construction, and machine learning.
Yan Cao, Ye Sheng, Xin Li, Lili Xi, Jiong Yang   +4 more
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Theoretical Study on the Dynamical Stability, Chemical Bonding, and Electronic Properties of LaBH8 and LaBeH8 Under Pressure

Advanced Physics Research
LaBH8 and LaBeH8, as typical Fm‐3m XYH8‐type hydrides, are predicted with outstanding superconductivity below megabar pressure. Notably, LaBeH8 has been successfully synthesized with the predicted XYH8‐type structure and measured to have a critical ...
Xiaokuan Hao, Xudong Wei, Xiaoxu Song, Jingyu Niu, Cheng Lu, Lin Wang, Guoying Gao, Yongjun Tian   +7 more
doaj   +1 more source

Magnetic-induced phonon anisotropy in ZnCr$_2$O$_4$ from first principles

, 2006
We have studied the influence of magnetic order on the optical phonons of the geometrically frustrated spinel ZnCr$_2$O$_4$ from first-principles. By mapping the first-principles phonon calculations onto a Heisenberg-like model, we developed a method to ...
Craig J. Fennie, Karin M. Rabe, U. V. Waghmare, W. Baltensperger   +3 more
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Phonons calculated from first-principles [PDF]

École thématique de la Société Française de la Neutronique, 2011
First-principle phonon calculations can be performed using standard DFT program and the direct method. For that the supercell of studied crystal must be optimized, the Hellmann-Feynman forces derived, the dynamical matrix constructed and diagonalized, and hence all phonon modes calculated. The method has already been applied to large number of crystals,
openaire   +1 more source