First-principles calculations of the elastic, and electronic properties of YFe2, NiFe2 and YNiFe4 intermetallic compounds

Computational Materials Science ◽

10.1016/j.commatsci.2013.02.010 ◽

2013 ◽

Vol 73 ◽

pp. 56-64 ◽

Author(s):

N. Moulay ◽

H. Rached ◽

M. Rabah ◽

S. Benalia ◽

D. Rached ◽

...

Keyword(s):

Electronic Properties ◽

Intermetallic Compounds ◽

First Principles ◽

First Principles Calculations

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Structural, Elastic, Mechanical and Electronic Properties of NbW‐Based Intermetallic Compounds: First‐Principles Calculations

physica status solidi (b) ◽

10.1002/pssb.201800570 ◽

2019 ◽

Vol 256 (8) ◽

pp. 1800570

Author(s):

Sheng‐Hai Zhu ◽

Han Qin ◽

Fu‐Sheng Liu ◽

Bin Tang ◽

Qi‐Jun Liu

Keyword(s):

Electronic Properties ◽

Intermetallic Compounds ◽

First Principles ◽

First Principles Calculations

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Phase stability, elastic and electronic properties of Hf–Rh intermetallic compounds from first-principles calculations

RSC Advances ◽

10.1039/c7ra01976a ◽

2017 ◽

Vol 7 (33) ◽

pp. 20241-20251 ◽

Author(s):

Mingliang Wang ◽

Cunjuan Xia ◽

Yi Wu ◽

Dong Chen ◽

Zhe Chen ◽

...

Keyword(s):

Bulk Modulus ◽

Linear Relationship ◽

Electronic Properties ◽

Intermetallic Compounds ◽

Phase Stability ◽

First Principles ◽

First Principles Calculations ◽

Atomic Concentration

The calculated bulk modulus has a linear relationship with the atomic concentration of Rh in the binary Hf–Rh compounds.

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First-Principles calculations of structural, thermodynamic and electronic properties of intermetallic compounds in solder

2009 International Conference on Electronic Packaging Technology & High Density Packaging ◽

10.1109/icept.2009.5270728 ◽

2009 ◽

Author(s):

Yang Yang ◽

Hao Lu ◽

Chun Yu ◽

Junmei Chen

Keyword(s):

Electronic Properties ◽

Intermetallic Compounds ◽

First Principles ◽

First Principles Calculations

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The mechanical and electronic properties of o-Fe2C, h-Fe3C, t-Fe5C2, m-Fe5C2 and h-Fe7C3 compounds: First-principles calculations

Physica B Condensed Matter ◽

10.1016/j.physb.2021.412825 ◽

2021 ◽

Vol 606 ◽

pp. 412825

Author(s):

Wei-Hong Liu ◽

Wei Zeng ◽

Fu-Sheng Liu ◽

Bin Tang ◽

Qi-Jun Liu ◽

...

Keyword(s):

Electronic Properties ◽

First Principles ◽

First Principles Calculations

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Identification of the structural, electronic properties, and ionic diffusion kinetics of Na3Cr2(PO4)3 by first-principles calculations

Electrochimica Acta ◽

10.1016/j.electacta.2021.138157 ◽

2021 ◽

Vol 379 ◽

pp. 138157

Author(s):

Muhammad Mamoor ◽

Ruqian Lian ◽

Dashuai Wang ◽

Yaying Dou ◽

Yizhan Wang ◽

...

Keyword(s):

Electronic Properties ◽

First Principles ◽

Ionic Diffusion ◽

First Principles Calculations ◽

Diffusion Kinetics ◽

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Electronic properties of group-IV monochalcogenide nanoribbons: Studied from first-principles calculations

Physics Letters A ◽

10.1016/j.physleta.2017.09.048 ◽

2017 ◽

Vol 381 (44) ◽

pp. 3747-3753 ◽

Author(s):

Rui Li ◽

Hong Cao ◽

Jinming Dong

Keyword(s):

Electronic Properties ◽

First Principles ◽

Group Iv ◽

First Principles Calculations

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Influence of vacancy on the elastic properties, ductility and electronic properties of hexagonal C40 MoSi2 from first-principles calculations

Vacuum ◽

10.1016/j.vacuum.2020.109438 ◽

2020 ◽

Vol 179 ◽

pp. 109438 ◽

Author(s):

Yong Pan ◽

Jie Wang ◽

Dajun Wang ◽

Hong Deng

Keyword(s):

Electronic Properties ◽

Elastic Properties ◽

First Principles ◽

First Principles Calculations

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First-principles calculations of structural, magnetic phase stability and electronic properties of RVO4 compounds

Computational Materials Science ◽

10.1016/j.commatsci.2012.10.005 ◽

2013 ◽

Vol 68 ◽

pp. 361-366 ◽

Author(s):

M. Moussa ◽

M. Djermouni ◽

S. Kacimi ◽

M. Azzouz ◽

A. Dahani ◽

...

Keyword(s):

Electronic Properties ◽

Phase Stability ◽

First Principles ◽

Magnetic Phase ◽

First Principles Calculations

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Structural and Electronic Properties of (Al2O3)n Clusters with n = 1–10 from First Principles Calculations

The Journal of Physical Chemistry C ◽

10.1021/jp2050614 ◽

2011 ◽

Vol 115 (37) ◽

pp. 18111-18121 ◽

Author(s):

Amol B. Rahane ◽

Mrinalini D. Deshpande ◽

Vijay Kumar

Keyword(s):

Electronic Properties ◽

First Principles ◽

First Principles Calculations ◽

Structural And Electronic Properties

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Strain-induced semimetal-to-semiconductor transition and indirect-to-direct band gap transition in monolayer 1T-TiS2

RSC Advances ◽

10.1039/c5ra16877e ◽

2015 ◽

Vol 5 (102) ◽

pp. 83876-83879 ◽

Author(s):

Chengyong Xu ◽

Paul A. Brown ◽

Kevin L. Shuford

Keyword(s):

Band Gap ◽

Electronic Properties ◽

Plane Strain ◽

Material Properties ◽

First Principles ◽

Tensile Strain ◽

First Principles Calculations ◽

Direct Band Gap ◽

Direct Band ◽

We have investigated the effect of uniform plane strain on the electronic properties of monolayer 1T-TiS2using first-principles calculations. With the appropriate tensile strain, the material properties can be transformed from a semimetal to a direct band gap semiconductor.

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