First-principles study on the stability and work function of low-index surfaces of TiB2

Computational Materials Science ◽

10.1016/j.commatsci.2019.109356 ◽

2020 ◽

Vol 172 ◽

pp. 109356 ◽

Author(s):

Qian Wang ◽

Changzhi Liu ◽

Ruijuan Yao ◽

Hong Zhu ◽

Xiaomin Liu ◽

...

Keyword(s):

Work Function ◽

First Principles ◽

First Principles Study ◽

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First Principles Study of the Stability and Thermal Conductivity of Novel Li-Be Hybrid Ceramics

Acta Materialia ◽

10.1016/j.actamat.2021.117052 ◽

2021 ◽

pp. 117052

Author(s):

G.D. Samolyuk ◽

P.D. Edmondson

Keyword(s):

Thermal Conductivity ◽

First Principles ◽

First Principles Study ◽

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First-principles study of the stability, mechanical, electronic and optical properties of Cd0.75Hg0.25Se

Chemical Physics ◽

10.1016/j.chemphys.2021.111164 ◽

2021 ◽

pp. 111164

Author(s):

Diwen Liu ◽

Xueyou Wang ◽

Yanjie Zhang ◽

Rongjian Sa

Keyword(s):

Optical Properties ◽

First Principles ◽

Electronic And Optical Properties ◽

First Principles Study ◽

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First-principles study of the stability of the icosahedralTi13,Ti13−1,andTi13+1clusters

Physical Review B ◽

10.1103/physrevb.65.165424 ◽

2002 ◽

Vol 65 (16) ◽

Author(s):

Shan-Ying Wang ◽

Wenhui Duan ◽

Dong-Liang Zhao ◽

Chong-Yu Wang

Keyword(s):

First Principles ◽

First Principles Study ◽

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First-Principles Study on the Stability and STM Image of Borophene

Nanoscale Research Letters ◽

10.1186/s11671-017-2282-7 ◽

2017 ◽

Vol 12 (1) ◽

Author(s):

Zhifen Luo ◽

Xiaoli Fan ◽

Yurong An

Keyword(s):

First Principles ◽

First Principles Study ◽

Stm Image ◽

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First-principles study of the stability of atomic Ag lines epitaxial to self-assembled Bi nanolines

Journal of Physics Condensed Matter ◽

10.1088/0953-8984/19/26/266213 ◽

2007 ◽

Vol 19 (26) ◽

pp. 266213 ◽

Author(s):

H Koga ◽

T Ohno

Keyword(s):

First Principles ◽

First Principles Study ◽

Self Assembled ◽

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Effect of nonmetallic solutes on the stability of {10–12} tension twin boundary of zirconium: a first-principles study

The European Physical Journal B ◽

10.1140/epjb/e2019-100047-8 ◽

2019 ◽

Vol 92 (6) ◽

Author(s):

Rongjian Pan ◽

Aitao Tang ◽

Xiaoyong Wu ◽

Lu Wu ◽

Wen He ◽

...

Keyword(s):

Twin Boundary ◽

First Principles ◽

First Principles Study ◽

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First-principles study on the stability and the electronic structure of low-index CdTe/CdSe interfaces

Solid State Communications ◽

10.1016/j.ssc.2012.11.008 ◽

2013 ◽

Vol 155 ◽

pp. 73-78 ◽

Author(s):

Yan-Li Li

Keyword(s):

Electronic Structure ◽

First Principles ◽

First Principles Study ◽

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First-principles study of the stability of BN and C

Physical Review B ◽

10.1103/physrevb.64.174107 ◽

2001 ◽

Vol 64 (17) ◽

Author(s):

A. Janotti ◽

S.-H. Wei ◽

D. J. Singh

Keyword(s):

First Principles ◽

First Principles Study ◽

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First-principles study of the stability and edge stress of nitrogen-decorated graphene nanoribbons

Physical Review B ◽

10.1103/physrevb.97.235436 ◽

2018 ◽

Vol 97 (23) ◽

Author(s):

Yierpan Aierken ◽

Ortwin Leenaerts ◽

François M. Peeters

Keyword(s):

First Principles ◽

Graphene Nanoribbons ◽

First Principles Study ◽

Edge Stress ◽

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Investigations of the stability, electronic and magnetic structures in the Zr2Ni-based Heusler compounds: First principles study

Materials Science and Engineering B ◽

10.1016/j.mseb.2020.114922 ◽

2021 ◽

Vol 264 ◽

pp. 114922

Author(s):

Moaid K. Hussain

Keyword(s):

First Principles ◽

Heusler Compounds ◽

Magnetic Structures ◽

First Principles Study ◽

Electronic And Magnetic Structures ◽

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