Effects of non-stoichiometry on electronic structure of CuxSy compounds studied by first-principle calculations

Materials Research Express ◽

10.1088/2053-1591/ab3874 ◽

2019 ◽

Vol 6 (10) ◽

pp. 105513 ◽

Author(s):

Jie Deng ◽

Zong-Yan Zhao

Keyword(s):

Electronic Structure ◽

First Principle ◽

First Principle Calculations

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Stability and the Electronic Structure of XB2 (X = Pt, Ir, Pd, Rh, Os) Diborides

Latvian Journal of Physics and Technical Sciences ◽

10.1515/lpts-2017-0026 ◽

2017 ◽

Vol 54 (4) ◽

pp. 49-57

Author(s):

A.I. Popoola ◽

A.Y. Odusote ◽

O.E. Ayo-Ojo

Keyword(s):

Electronic Structure ◽

Density Of States ◽

Platinum Group Metal ◽

First Principle ◽

Boron Addition ◽

Superhard Materials ◽

Electronic Density ◽

First Principle Calculations ◽

Structural And Electronic Properties ◽

Metal Diborides

AbstractFirst-principle calculations have been performed to investigate the structural and electronic properties of platinum group metal diborides in the stoichiometry XB2(X = Pt, Ir, Pd, Rh, Os). All investigated compounds have shown to belong to the orthorhombicPmmn space group rather than theC2/m previously predicted in some of the compositions. Compressibility will reduce with boron addition in Pt, Pd and Rh, but will increase with boron addition into Ir and Os. The electronic density of states show that all the compounds are metals, with PtB2, PdB2and OsB2being potentially incompressible and superhard materials.

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Electronic structure and optical properties of Fe-doped SnS2 from first-principle calculations

RSC Advances ◽

10.1039/c5ra20980c ◽

2016 ◽

Vol 6 (5) ◽

pp. 3480-3486 ◽

Author(s):

Lili Sun ◽

Wei Zhou ◽

Yanyu Liu ◽

Dandan Yu ◽

Yinghua Liang ◽

...

Keyword(s):

Optical Properties ◽

Electronic Structure ◽

Infrared Region ◽

First Principle ◽

Fe Doping ◽

Visible Absorption ◽

First Principle Calculations

The Fe doping can increase the visible absorption of SnS2 and extend the absorption into the infrared region.

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Erratum to: First-principle calculations of the electronic structure and magnetism in antiferromagnetic full Heusler compounds Ru2CrZ (Ge, Sn, Si)

EPJ Web of Conferences ◽

10.1051/epjconf/20134404008 ◽

2013 ◽

Vol 44 ◽

pp. 04008

Author(s):

Z. Aarizou ◽

S. Bahlouli ◽

M. Elchikh

Keyword(s):

Electronic Structure ◽

First Principle ◽

Heusler Compounds ◽

First Principle Calculations ◽

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Electronic structure of La (0001) thin films on W (110) studied by photoemission spectroscopy and first principle calculations

Science China Physics Mechanics and Astronomy ◽

10.1007/s11433-019-1501-8 ◽

2020 ◽

Vol 63 (6) ◽

Author(s):

XingYu Ji ◽

QiuYun Chen ◽

XinChun Lai ◽

Li Huang ◽

ShiYong Tan

Keyword(s):

Electronic Structure ◽

Photoemission Spectroscopy ◽

First Principle ◽

First Principle Calculations

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X-ray photoelectron study and first principle calculations of the electronic structure of PbFe1/2Nb1/2O3 single crystal in the ferroelectric and paraelectric phases

Journal of Alloys and Compounds ◽

10.1016/j.jallcom.2013.05.229 ◽

2013 ◽

Vol 579 ◽

pp. 401-405 ◽

Author(s):

A.T. Kozakov ◽

O.E. Polozhentsev ◽

A.V. Soldatov ◽

K.A. Googlev ◽

A.V. Nikolsky ◽

...

Keyword(s):

Electronic Structure ◽

Single Crystal ◽

First Principle ◽

X Ray ◽

First Principle Calculations ◽

Photoelectron Study

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Electronic structure and thermoelectric properties of (Mg2X)2 / (Mg2Y)2 (X, Y = Si, Ge, Sn) superlattices from first-principle calculations

The European Physical Journal B ◽

10.1140/epjb/e2016-60833-0 ◽

2016 ◽

Vol 89 (5) ◽

Author(s):

San-Dong Guo

Keyword(s):

Electronic Structure ◽

Thermoelectric Properties ◽

First Principle ◽

First Principle Calculations

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Stability and electronic structure of BiFeO3 (111) polar surfaces by first-principle calculations

Physics Letters A ◽

10.1016/j.physleta.2009.04.067 ◽

2009 ◽

Vol 373 (27-28) ◽

pp. 2374-2381 ◽

Author(s):

L. Zhu ◽

K.L. Yao ◽

Z.L. Liu ◽

D.H. Zhang

Keyword(s):

Electronic Structure ◽

First Principle ◽

First Principle Calculations ◽

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First-principle calculations of the electronic structure of intrinsic defects and impurities of alkali metals in SiS2

10.1063/5.0060906 ◽

2021 ◽

Author(s):

Dmytro Bletskan ◽

Vasyl Vakulchak ◽

Alexander Malets

Keyword(s):

Electronic Structure ◽

Alkali Metals ◽

First Principle ◽

Intrinsic Defects ◽

First Principle Calculations ◽

Defects And Impurities

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Mössbauer effect and first principle calculations of the electronic structure and hyperfine interaction parameters of Hf2Fe

Journal of Physics and Chemistry of Solids ◽

10.1016/j.jpcs.2005.09.003 ◽

2005 ◽

Vol 66 (10) ◽

pp. 1815-1819 ◽

Author(s):

Jelena Belosevic-Cavor ◽

Vasil Koteski ◽

Giorgio Concas ◽

Bozidar Cekic ◽

Nikola Novakovic ◽

...

Keyword(s):

Electronic Structure ◽

Hyperfine Interaction ◽

Mössbauer Effect ◽

Interaction Parameters ◽

First Principle ◽

Mossbauer Effect ◽

First Principle Calculations ◽

Hyperfine Interaction Parameters

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Electronic structure, structural phase stability, optical and thermoelectric properties of Sr2AlM'O6 (M' = Nb and Ta) from first principle calculations

Computational Condensed Matter ◽

10.1016/j.cocom.2015.03.003 ◽

2015 ◽

Vol 4 ◽

pp. 13-22 ◽

Author(s):

Balasubramaniam Rameshe ◽

Mathrubutham Rajagopalan ◽

Balan Palanivel

Keyword(s):

Electronic Structure ◽

Thermoelectric Properties ◽

Phase Stability ◽

Structural Phase ◽

First Principle ◽

First Principle Calculations

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