First principle calculations of electronic, band structural, and optical properties of BixSr1-xTiO3 perovskite

In the present paper, we have investigated the electronic structure of some sillenites - Bi12MO20 (M = Ti, Ge, and Si) compounds based on the density functional theory. The mechanical and optical properties of Bi12MO20 have also been computed. The second-order elastic constants have been calculated, and the other related quantities have also been estimated in the present work. The band gap trend in Bi12MO20 can be understood from the nature of their electronic structures. The obtained electronic band structure for all Bi12MO20 compounds is semiconductor in nature. Similar to other oxides, there is a pronounced hybridization of electronic states between M-site cations and anions in Bi12MO20. Based on the obtained electronic structures, we further calculate the frequency-dependent dielectric function and other optical functions.

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Electronic band structures and optical properties of atomically thin AuSe: first-principle calculations

Journal of Semiconductors ◽

10.1088/1674-4926/40/6/062004 ◽

2019 ◽

Vol 40 (6) ◽

pp. 062004 ◽

Cited By ~ 1

Author(s):

Pengxiang Bai ◽

Shiying Guo ◽

Shengli Zhang ◽

Hengze Qu ◽

Wenhan Zhou ◽

...

Keyword(s):

Optical Properties ◽

First Principle ◽

Band Structures ◽

Electronic Band ◽

First Principle Calculations ◽

Electronic Band Structures

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The structural and optical properties of ternary mixed crystals In Ga1−As with zinc-blende structure by first-principle calculations

Physica B Condensed Matter ◽

10.1016/j.physb.2019.05.042 ◽

2019 ◽

Vol 569 ◽

pp. 87-95

Author(s):

Y. Mao ◽

X.X. Liang ◽

G.J. Zhao ◽

T.L. Song

Keyword(s):

Optical Properties ◽

Mixed Crystals ◽

First Principle ◽

Structural And Optical Properties ◽

First Principle Calculations ◽

Zinc Blende ◽

Zinc Blende Structure

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First principle calculations of optical properties of CdS:Al system (A DFT + U study)

Materials Research Express ◽

10.1088/2053-1591/aaf5a8 ◽

2018 ◽

Vol 6 (3) ◽

pp. 035905 ◽

Cited By ~ 1

Author(s):

M Junaid Iqbal Khan ◽

Zarfishan Kanwal

Keyword(s):

Optical Properties ◽

First Principle ◽

First Principle Calculations ◽

System A

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The structural, electronic, elastic and optical properties of AlCu(Se1−xTex)2 compounds from first-principle calculations

Current Applied Physics ◽

10.1016/j.cap.2011.07.032 ◽

2012 ◽

Vol 12 (2) ◽

pp. 373-379 ◽

Cited By ~ 5

Author(s):

Yongzhong Zhan ◽

Mingjun Pang ◽

Haizhou Wang ◽

Yong Du

Keyword(s):

Optical Properties ◽

First Principle ◽

First Principle Calculations

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Anisotropy optical properties of KSr2Nb5O15 lead-free ferroelectrics: First-principle calculations

Journal of Physics and Chemistry of Solids ◽

10.1016/j.jpcs.2018.06.022 ◽

2018 ◽

Vol 122 ◽

pp. 130-136 ◽

Cited By ~ 6

Author(s):

Qian Chen ◽

Jie Xu ◽

Shuyao Cao ◽

Maosen Fu ◽

Min Wang ◽

...

Keyword(s):

Optical Properties ◽

Lead Free ◽

First Principle ◽

First Principle Calculations

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First-principle calculations to investigate structural, electronic and optical properties of MgHfS3

Materials Science and Engineering B ◽

10.1016/j.mseb.2021.115405 ◽

2021 ◽

Vol 273 ◽

pp. 115405

Author(s):

Rilwan O. Balogun ◽

Muteeu A. Olopade ◽

Olusola O. Oyebola ◽

Adeyinka D. Adewoyin

Keyword(s):

Optical Properties ◽

First Principle ◽

Electronic And Optical Properties ◽

First Principle Calculations

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First-principle calculations of ternary compounds: Immm-BxTi3−xN2

International Journal of Modern Physics B ◽

10.1142/s0217979219502953 ◽

2019 ◽

Vol 33 (25) ◽

pp. 1950295

Author(s):

Xin-Kuan Wang ◽

Ruike Yang ◽

Shaowei Ma ◽

Bao Chai ◽

Minhua Xue

Keyword(s):

Optical Properties ◽

Plasma Frequency ◽

Titanium Nitrides ◽

First Principle ◽

Orthorhombic Structure ◽

Cutting Resistance ◽

Ternary Compounds ◽

First Principle Calculations ◽

The Relationship ◽

Boron Nitrogen

Boron nitride (BN) and Titanium nitrides (TiNs) have been successfully researched recently. In order to analyze the relationship among the Boron, Nitrogen and Titanium, the ternary compounds with an orthorhombic structure Immm- are studied. We further researched on the mechanical, electronic and optical properties of new Immm-B[Formula: see text]Ti[Formula: see text]N2 ([Formula: see text]). The structures of BTi2N2 and B2TiN2 are mechanically stable at 0, 50 and 100 GPa. The BTi2N2 has the higher cutting resistance and better ductility than the B2TiN2. The higher Young’s modulus of B2TiN2 indicates the B2TiN2 is stiffer than BTi2N2. The BTi2N2 is harder to compress in the [Formula: see text] direction and the B2TiN2 is harder in [Formula: see text] direction. Immm-BTi2N2 and B2TiN2 have good metallicity at 0 and 100 GPa. Immm-BTi2N2 has the higher dielectric function than B2TiN2 and the plasma frequency of B2TiN2 is bigger than that of BTi2N2. We hope our work will provide some help to the experimental work about the technology of the material.

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