Results 101 to 110 of about 978,564 (238)

Study the optical properties of Cs3CeI6: First-principles calculations

AIP Advances
The band structure, density of states, and optical properties of a novel material, Cs3CeI6 are calculated for the first time using the density functional theory method in first-principles calculations.
Wei Xie, Fuyun Hu, Sha Gong, Liping Peng
doaj   +1 more source

First-principles calculations of inorganic metallocene nanowires

Nanoscale Advances
Inorganic metallocene nanowires, MP4 (M = Sc, Ti, Cr and Fe) in configurations of either regular quadrangular prism (Q-type) or anticube (A-type), are reported and show their potential application in nanospintronics.
Yangqi Ji, Haifeng Lv, Xiaojun Wu
openaire   +2 more sources

Local Electron Interaction with Point Defects in Sphalerite Zinc Selenide: Calculation from First Principles [PDF]

, 2018
O. P. Malyk, S. V. Syrotyuk
openalex   +1 more source

Investigation on the crystal structure and mechanical properties of the ternary compound Mg11-xZnxSr combined with experimental measurements and first-principles calculations

, 2021
Jian Wang, Lingzhong Meng, Zhang Zhang, Baisheng Sa, Xiao‐Xiao Fu, Liyuan Sheng, Daokui Xu, Yufeng Zheng   +7 more
openalex   +1 more source

Detection of Sf6 Decomposition Gases by the Pristine and Fe-Doped Porphyrin Based on the First-Principles Calculations

, 2023
Xing He, Enrui Dai, Rou Xue, Qiaowen Chang, Huihui Xiong, Zhifeng Nie   +5 more
openalex   +1 more source

First-principles investigation on the thermodynamic and mechanical properties of Y4Zr3O12 and Y2Ti2O7 oxides in ferritic alloy under helium environment

Journal of Materials Research and Technology
Oxides play a crucial role in shaping various properties in ferritic alloys under Helium environment. This study investigates the thermodynamic and mechanical properties of Y4Zr3O12 and Y2Ti2O7 oxides in ferritic alloys with and without Helium utilizing ...
Ye Liu, Zunmin Lin, Shuang He, Lin Zhang, Xu Chen, Qiankun Tan, Oleg I. Gorbatov, Ping Peng, Xuanhui Qu   +8 more
doaj   +1 more source

First-principles calculations of structural and electronic properties of SrSi2 under pressure.

, 2014
Iosr Journals, Md. Atikur Rahman
openalex   +1 more source

Structural and Electronic Phase Transitions of Thorium Monoxide from First-Principles Calculations

, 2023
Hongyu Liu, Shiyin Ma, Huan Li, Runyu Zhou, Tao Gao   +4 more
openalex   +1 more source

Machine learning-aided first-principles calculations of redox potentials

npj Computational Materials
We present a method combining first-principles calculations and machine learning to predict the redox potentials of half-cell reactions on the absolute scale.
Ryosuke Jinnouchi, Ferenc Karsai, Georg Kresse   +2 more
doaj   +1 more source

Elucidating the Initial Steps in α-Uranium Hydriding Using First-Principles Calculations

, 2022
By Artem Soshnikov, Ambarish Kulkarni, Nir Goldman   +2 more
openalex   +2 more sources