First-principle calculations on the structural stability and electronic properties of superhard BxCycompounds

In this paper, we employed first-principle calculations to investigate the elastic properties, electronic properties and hardness of diamond and hexagonal W2B5 compounds under high pressure. The elastic properties were carried out to discuss the structural stability and the bond components of diamond and hexagonal W2B5. The electronic properties were presented to analysis the change of the bond components for W2B5. In addition, the hardness of these two crystals under high pressure was calculated by a semi-empirical method considering the role of metallic components and the effect of pressure on the hardness of diamond and hexagonal W2B5 was discussed.

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First-principle calculations of elastic and electronic properties of the filled skutterudite CeFe4P12

Computational Materials Science ◽

10.1016/j.commatsci.2008.02.018 ◽

2008 ◽

Vol 43 (4) ◽

pp. 1022-1026 ◽

Cited By ~ 17

Author(s):

S. Benalia ◽

M. Ameri ◽

D. Rached ◽

R. Khenata ◽

M. Rabah ◽

...

Keyword(s):

Electronic Properties ◽

First Principle ◽

Filled Skutterudite ◽

First Principle Calculations

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Magnetic and Electronic Properties of Double Perovskite Ba${}_{2}$SmNbO${}_{6}$ without Octahedral Tilting by First Principle Calculations

Chinese Physics Letters ◽

10.1088/0256-307x/34/7/076103 ◽

2017 ◽

Vol 34 (7) ◽

pp. 076103 ◽

Cited By ~ 2

Author(s):

Abdelkader Khouidmi ◽

Hadj Baltache ◽

Ali Zaoui

Keyword(s):

Electronic Properties ◽

Double Perovskite ◽

First Principle ◽

First Principle Calculations ◽

Octahedral Tilting

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First Principle Calculations of the Electronic Properties of the Fullerene Derivative as an Electron Acceptor in Organic Solar Cells

The Journal of Physical Chemistry C ◽

10.1021/jp8089825 ◽

2008 ◽

Vol 112 (48) ◽

pp. 19158-19161 ◽

Cited By ~ 27

Author(s):

Zhuxia Zhang ◽

Peide Han ◽

Xuguang Liu ◽

Junfu Zhao ◽

Husheng Jia ◽

...

Keyword(s):

Solar Cells ◽

Electronic Properties ◽

Electron Acceptor ◽

Organic Solar Cells ◽

Fullerene Derivative ◽

First Principle ◽

First Principle Calculations

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Structural and Electronic Properties of ZnO Using First Principle Calculations

Journal of Xidian University ◽

10.37896/jxu14.5/042 ◽

2020 ◽

Vol 14 (5) ◽

Keyword(s):

Electronic Properties ◽

First Principle ◽

First Principle Calculations ◽

Structural And Electronic Properties

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Structural, stability, electronic, optical and thermodynamic properties of hydrogenated germanene using first-principle calculations

Materials Science and Engineering B ◽

10.1016/j.mseb.2020.114584 ◽

2020 ◽

Vol 259 ◽

pp. 114584

Author(s):

R. Santosh ◽

Anita Sinha ◽

V. Kumar

Keyword(s):

Thermodynamic Properties ◽

Structural Stability ◽

First Principle ◽

First Principle Calculations

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Unexpected bowing band evolution in an all-inorganic CsSn1−xPbxBr3 perovskite

RSC Advances ◽

10.1039/d0ra03709e ◽

2020 ◽

Vol 10 (44) ◽

pp. 26407-26413

Author(s):

Yufan Xia ◽

Yuxuan Chen ◽

Tian Luo ◽

Hongyao Liang ◽

Yujia Gao ◽

...

Keyword(s):

Electronic Properties ◽

First Principle ◽

Inorganic Perovskite ◽

First Principle Calculations ◽

Structural And Electronic Properties

We theoretically investigated the structural and electronic properties of the all-inorganic perovskite CsSn1−xPbxBr3, compared with the mixed perovskite compound MAyCs1−ySn1−xPbxBr3, based on first-principle calculations.

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Crystal structures and the electronic properties of silicon-rich silicon carbide materials by first principle calculations

Heliyon ◽

10.1016/j.heliyon.2019.e02908 ◽

2019 ◽

Vol 5 (11) ◽

pp. e02908

Author(s):

Noura D. Alkhaldi ◽

Sajib K. Barman ◽

Muhammad N. Huda

Keyword(s):

Silicon Carbide ◽

Electronic Properties ◽

Crystal Structures ◽

First Principle ◽

First Principle Calculations

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Adatom bond-induced geometric and electronic properties of passivated armchair graphene nanoribbons

Physical Chemistry Chemical Physics ◽

10.1039/c5cp02226f ◽

2015 ◽

Vol 17 (25) ◽

pp. 16545-16552 ◽

Cited By ~ 5

Author(s):

Yu-Tsung Lin ◽

Hsien-Ching Chung ◽

Po-Hua Yang ◽

Shih-Yang Lin ◽

Ming-Fa Lin

Keyword(s):

Electronic Properties ◽

Chemical Bonding ◽

Graphene Nanoribbons ◽

First Principle ◽

First Principle Calculations ◽

Armchair Graphene Nanoribbons ◽

Geometric And Electronic Properties ◽

Armchair Graphene

The geometric and electronic properties of passivated armchair graphene nanoribbons, enriched by strong chemical bonding between edge-carbons and various adatoms, are investigated by first-principle calculations.

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