Results 91 to 100 of about 978,564 (238)

Electric dipole polarizability from first principles calculations [PDF]

, 2016
Mirko Miorelli, Sonia Bacca, Nir Barnea, G. Hagen, G. R. Jansen, Giuseppina Orlandini, T. Papenbrock   +6 more
openalex   +1 more source

En route to superhard and 1D conductive carbon allotropes via unusual sp 2–sp 3 bonding configuration

New Journal of Physics
Carbon structures with sp ^2 – sp ^3 hybrid bonds were expected to exhibit both excellent mechanical and electronic properties. Here, we theoretically design several unique carbon structures, which contain unusual sp ^2 – sp ^3 hybrid bonds.
Yujia Wang, Xingyu Wang, Jinyu Liu, Xinxin Zhang, Miao Zhang, Hanyu Liu   +5 more
doaj   +1 more source

Forecast of Piezoelectric Properties of Crystalline Materials from First Principles Calculation [PDF]

, 2006
Yanqing Zheng, Er‐Wei Shi, Jianjun Chen, Tao Zhang, Lixin Song   +4 more
openalex   +1 more source

Theoretical Study Using First-Principles Calculations of the Electronic Structures of Magnesium Secondary Battery Cathode Materials MgCo₂₋<i>_x</i>Mn<i>_x</i>O₄ (<i>x</i> = 0, 0.5) in the Pristine and Discharged States

, 2021
Chiaki Ishibashi, Mai Ichiyama, Naoya Ishida, Naoto Kitamura, Yasushi Idemoto   +4 more
openalex   +1 more source

First-principles calculations of carrier localization in fluctuated InGaN quantum wells [PDF]

, 2019
Toshiyuki Kunikiyo, Shinnosuke Hattori, Raku Shirasawa, Shigetaka Tomiya   +3 more
openalex   +1 more source

Structural and electronic properties of T graphene nanotubes: a first-principles study

New Journal of Physics, 2019
An allotrope of graphene named T graphene was reported to reveal Dirac-like fermions and high Fermi velocity in its buckled phase similar to graphene.
Lin-Han Xu, Jia-Qi Hu, Jian-Hua Zhang, Shun-Qing Wu, Feng-Chuan Chuang, Zi-Zhong Zhu, Kai-Ming Ho   +6 more
doaj   +1 more source

Breakdown of half-metallic ferromagnetism in zinc-blende II-V compounds: First-principles calculations [PDF]

, 2008
Yun Li, Jaejun Yu
openalex   +1 more source

A Functional M-Bn Monolayer for Application of Photocatalytic Water Splitting Via First-Principles Calculations

, 2023
Chunlei Kou, Yutong Zou, Yaqi She, Liuxu Zhao, Miao Zhang, Yuanye Tian, Lili Gao   +6 more
openalex   +1 more source

First principles calculations of carrier dynamics of screw dislocation

npj Computational Materials
Nonradiative carrier recombination (NCR) in semiconductor is a fundamental process determining the efficiencies of many semiconductor devices. There is a longstanding debate on which line defect is an efficient NCR center, especially in third generation ...
Qiang Gao, Zhengneng Zheng, Moshang Fan, Lin-Wang Wang   +3 more
doaj   +1 more source