First principles calculation on the magnetic, optical properties and oxygen vacancy effect of CexY3−xFe5O12

The electronic structure and optical properties of Fe1-xMnxSi2 have been studied using the first principle plane-wave pseudo-potential based on the density function theory. Substitutional doping is considered with Mn concentrations of x=0.0625, 0.125, 0.1875 and 0.25, respectively. The calculated results show that the volume of β-FeSi2 increase and the band gap increase with increasing of Mn.

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First-principles calculation to investigate structural, electronic and optical properties of transition-metals intercalated bilayer SnS2

Surfaces and Interfaces ◽

10.1016/j.surfin.2021.101545 ◽

2021 ◽

pp. 101545

Author(s):

M.E.A. Miloudi ◽

Y. Liu ◽

Y. Ge ◽

Y. Ren ◽

O. Ouadah

Keyword(s):

Optical Properties ◽

Transition Metals ◽

First Principles ◽

First Principles Calculation ◽

Electronic And Optical Properties

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Electronic and optical properties of hydrogen-terminated biphenylene nanoribbon：a first-principles study

Physical Chemistry Chemical Physics ◽

10.1039/d1cp04481h ◽

2021 ◽

Author(s):

Hong Shen ◽

Riyi Yang ◽

Kun Xie ◽

Zhiyuan Yu ◽

Yuxiang Zheng ◽

...

Keyword(s):

Optical Properties ◽

First Principles ◽

Electronic Structures ◽

First Principles Calculation ◽

Electronic And Optical Properties ◽

First Principles Study

The electronic structures and optical properties of novel 2D biphenylene and hydrogen-terminated nanoribbons of different widths which are cut from a layer of biphenylene were explored by first-principles calculation. The...

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First-principles calculation of stability, electronic and optical properties of PCBM-adsorbed MAPbI3 surface

Materials Research Express ◽

10.1088/2053-1591/ab51dc ◽

2019 ◽

Vol 6 (11) ◽

pp. 116219 ◽

Cited By ~ 1

Author(s):

Ying Tian ◽

Hongtao Xue ◽

Fuling Tang ◽

Lifu Wang ◽

Haiyan Jiang

Keyword(s):

Optical Properties ◽

First Principles ◽

First Principles Calculation ◽

Electronic And Optical Properties

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Electronic and optical properties of paratellurite TeO2 under pressure: A first-principles calculation

Optik ◽

10.1016/j.ijleo.2017.03.108 ◽

2017 ◽

Vol 139 ◽

pp. 9-15 ◽

Cited By ~ 13

Author(s):

Mosayeb Naseri ◽

Jaafar Jalilian ◽

A.H. Reshak

Keyword(s):

Optical Properties ◽

First Principles ◽

First Principles Calculation ◽

Electronic And Optical Properties

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First-principles exploration of oxygen vacancy impact on electronic and optical properties of ABO3−δ (A = La, Sr; B = Cr, Mn) perovskites

Physical Chemistry Chemical Physics ◽

10.1039/d0cp05445c ◽

2020 ◽

Vol 22 (46) ◽

pp. 27163-27172

Author(s):

Jongwoo Park ◽

Yu-Ning Wu ◽

Wissam A. Saidi ◽

Benjamin Chorpening ◽

Yuhua Duan

Keyword(s):

Optical Properties ◽

Electronic Structure ◽

Oxygen Vacancy ◽

First Principles ◽

Oxygen Vacancies ◽

Gas Sensing ◽

Optical Responses ◽

Sensing Applications ◽

Optical Gas Sensing ◽

The Impact

We explore via first-principles the impact of oxygen vacancies on the electronic structure and optical responses of ABO3−δ (A = La, Sr; B = Cr, Mn) perovskites, which provides a reference for optical gas sensing applications.

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Optical Properties of the High-Pressure Phases of SnO2: First-Principles Calculation

The Journal of Physical Chemistry A ◽

10.1021/jp909021r ◽

2010 ◽

Vol 114 (2) ◽

pp. 1052-1059 ◽

Cited By ~ 28

Author(s):

Yanlu Li ◽

Weiliu Fan ◽

Honggang Sun ◽

Xiufeng Cheng ◽

Pan Li ◽

...

Keyword(s):

High Pressure ◽

Optical Properties ◽

First Principles ◽

First Principles Calculation

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New MAX Phase Superconductor Ti2GeC: A First-principles Study

Journal of Scientific Research ◽

10.3329/jsr.v6i1.16604 ◽

2013 ◽

Vol 6 (1) ◽

pp. 11-27 ◽

Cited By ~ 19

Author(s):

M. A. Hadi ◽

M. Roknuzzaman ◽

F. Parvin ◽

S. H. Naqib ◽

A. K. M. A. Islam ◽

...

Keyword(s):

Optical Properties ◽

Thermodynamic Properties ◽

Fermi Surface ◽

Vickers Hardness ◽

First Principles ◽

Elastic Anisotropy ◽

Debye Model ◽

First Principles Calculation ◽

Max Phase ◽

Specific Heats

This is the first DFT-based first-principles prediction of the detailed optical and thermodynamic properties, including Vickers hardness and Fermi surface of 211 MAX phase Ti2GeC for which superconductivity (Tc~ 9.5 K) was reported very recently. The calculated structural properties are in excellent agreement with experiments. Our results on elastic parameters indicate a slight elastic anisotropy and brittleness of the compound. The chemical bonding is seen to be a combination of covalent, ionic and metallic nature. The rather stronger covalent bonding is responsible for its high Vickers hardness of 11.6 GPa. The investigated Fermi surface is formed mainly by the low-dispersive bands, which should be responsible for the presence of superconductivity in Ti2GeC. All the optical properties are evaluated and analyzed for two different polarization directions of incident photon. The temperature and pressure dependence of primitive cell volume, thermal expansion coefficient, specific heats, bulk modulus, and Debye temperature of Ti2GeC are derived from the quasi-harmonic Debye model with phononic effect and the various implications are discussed in details. Keywords: First-principles calculation; Vickers hardness; Optical properties; Thermodynamic properties. © 2014 JSR Publications. ISSN: 2070-0237 (Print); 2070-0245 (Online). All rights reserved. doi: http://dx.doi.org/10.3329/jsr.v6i1.16604 J. Sci. Res. 6 (1), 11-27 (2014)

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