Results 111 to 120 of about 978,564 (238)

First-principles calculations of yttrium tantalate and niobate crystals

Moldavian Journal of the Physical Sciences, 2014
The structural and electronic properties of yttrium tantalate (YTaO4) and yttrium niobate (YNbO4) crystals are studied using experimental and first-principles GGA U total energy calculations.
Nazarov, Mihail, Leng, L., Leong, Y., Chen, L., Arellano, I.   +4 more
doaj  

Electronic structure of YFe2B2by first-principles calculation

, 2010
Tan Xing-Yi, Jin Ke-Xin, Changle Chen, Zhou Chao-Chao   +3 more
openalex   +1 more source

High Throughput First-Principles Calculations Investigate the Stability, Mechanical and Thermo-Dynamic Properties of Alxtmy Intermetallics in Aluminum Alloys

, 2022
Te Hu, Ruan Zixiong, Touwen Fan, Dongchu Chen, Yuanzhi Wu, Pingying Tang   +5 more
openalex   +1 more source

First-Principles Calculations of Oxygen Solution and Segregation Effect on Mo/Cr Interface

, 2022
Hengfeng Gong, Heng Huang, Daxi Guo, Qisen Ren, Yehong Liao, Guoliang Zhang   +5 more
openalex   +1 more source

First-principles calculations of structural, elastic and electronic properties of AB2 type intermetallics in Mg–Zn–Ca–Cu alloy

, 2013
Pingli Mao, Bo Yu, Zheng Liu, Feng Wang, Yang Ju   +4 more
openalex   +1 more source

Stable Properties of NbAl3 under High Pressure: Theoretical Predictions and First-Principles Calculations [PDF]

, 2016
Zhen Jiao, Qi‐Jun Liu, Fusheng Liu, Zheng‐Tang Liu   +3 more
openalex   +1 more source

First-principles Calculation of Magnetocrystalline Anisotropy of Y(Co,Fe,Ni,Cu)$_5$ Based on Full-potential KKR Green's Function Method [PDF]

, 2022
Haruki Okumura, Tetsuya Fukushima, H. Akai, M. Ogura   +3 more
openalex   +1 more source

First-Principles Calculations and PMUT Applications of Piezoelectric Thin-Film Materials. [PDF]

Micromachines (Basel)
Che C, Yi S, Zhang C, Zheng X, He X, Xu D.   +5 more
europepmc   +1 more source

First-principles calculation of the band gap of Al xGa1-xN and In xGa1-x N [PDF]

, 2008
Roberto Núñez-González, Armando Reyes‐Serrato, Álvaro Posada-Amarillas, D. H. Galván   +3 more
openalex  

First Principles Calculations [PDF]

, 2016
openaire   +1 more source