Quantum computation of silicon electronic band structure

We present minimal depth circuits implementing the variational quantum eigensolver algorithm and successfully use it to compute the band structure of silicon on a quantum machine for the first time.

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BAND STRUCTURE, HARDNESS, THERMODYNAMIC AND OPTICAL PROPERTIES OF SUPERCONDUCTING Nb2AsC, Nb2InC AND Mo2GaC

International Journal of Computational Materials Science and Engineering ◽

10.1142/s2047684113500073 ◽

2013 ◽

Vol 02 (02) ◽

pp. 1350007 ◽

Cited By ~ 18

Author(s):

M. A. HADI ◽

M. S. ALI ◽

S. H. NAQIB ◽

A. K. M. A. ISLAM

Keyword(s):

Optical Properties ◽

Band Structure ◽

Vickers Hardness ◽

Density Functional ◽

Electronic Band Structure ◽

Population Analysis ◽

Debye Model ◽

Electronic Band ◽

Specific Heats ◽

First Time

First-principles investigation of the geometry, electronic band structure, Vickers hardness, thermodynamic and optical properties of three superconducting MAX compounds Nb 2 AsC , Nb 2 InC and Mo 2 GaC have been carried out by the plane-wave pseudopotential method based on density functional theory (DFT) implemented in the CASTEP code. The theoretical Vickers hardness has been studied by means of Mulliken bond population analysis and electronic densities of states. The thermodynamic properties such as the temperature and pressure dependent bulk modulus, Debye temperature, specific heats and thermal expansion coefficient of the three 211 MAX phases are derived from the quasi-harmonic Debye model with phononic effect for the first time. Furthermore, all the optical properties are determined and analyzed for the first time for two different polarization directions. The theoretical findings are compared with relevant experiments (where available) and the various implications are discussed in details.

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A BN analog of two-dimensional triphenylene-graphdiyne: stability and properties

Nanoscale ◽

10.1039/c9nr02334h ◽

2019 ◽

Vol 11 (18) ◽

pp. 9000-9007 ◽

Cited By ~ 4

Author(s):

Imran Muhammad ◽

Huanhuan Xie ◽

Umer Younis ◽

Yu Qie ◽

Waseem Aftab ◽

...

Keyword(s):

Density Functional Theory ◽

Band Structure ◽

Density Functional ◽

Electronic Band Structure ◽

Two Dimensional ◽

Electronic Band ◽

Functional Theory ◽

The Stability ◽

First Time ◽

Recent Synthesis

Motivated by the feasibility of hybridizing C- and BN-units as well as the recent synthesis of a triphenylene-graphdiyne (TpG) monolayer, for the first time we explore the stability and electronic band structure of a Tp-BNyne monolayer composed of C-chains and the BN analog of triphenylene (Tp-BNyne) by using density functional theory.

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The electronic band structure of silicon

Physica ◽

10.1016/s0031-8914(54)80307-7 ◽

1954 ◽

Vol 3 (7-12) ◽

pp. 967-970

Author(s):

D JENKINS

Keyword(s):

Band Structure ◽

Electronic Band Structure ◽

Electronic Band

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RELATIVISTIC ELECTRONIC BAND STRUCTURE OF THE HEAVY METALS AND THEIR INTERMETALLIC COMPOUNDS

Le Journal de Physique Colloques ◽

10.1051/jphyscol:1972309 ◽

1972 ◽

Vol 33 (C3) ◽

pp. C3-57-C3-72 ◽

Cited By ~ 26

Author(s):

A. J. FREEMAN ◽

D. D. KOELLING

Keyword(s):

Heavy Metals ◽

Band Structure ◽

Intermetallic Compounds ◽

Electronic Band Structure ◽

Electronic Band

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THE ELECTRONIC BAND STRUCTURE OF V3Ga AND V3Si

Le Journal de Physique Colloques ◽

10.1051/jphyscol:1972333 ◽

1972 ◽

Vol 33 (C3) ◽

pp. C3-223-C3-233 ◽

Cited By ~ 3

Author(s):

I. B. GOLDBERG ◽

M. WEGER

Keyword(s):

Band Structure ◽

Electronic Band Structure ◽

Electronic Band

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Ab initio calculation on the Optical Properties of AA- Stacked two dimensional Graphene, Silicene, Germanene, and Stanene

International Journal of Computational Physics Series ◽

10.29167/a1i1p46-50 ◽

2018 ◽

Vol 1 (1) ◽

pp. 46-50

Author(s):

Rita John ◽

Benita Merlin

Keyword(s):

Optical Properties ◽

Band Structure ◽

Density Functional ◽

Electronic Band Structure ◽

Complex Refractive Index ◽

Single Layer ◽

Generalized Gradient ◽

Electronic Band ◽

Wide Range ◽

Optical Region

In this study, we have analyzed the electronic band structure and optical properties of AA-stacked bilayer graphene and its 2D analogues and compared the results with single layers. The calculations have been done using Density Functional Theory with Generalized Gradient Approximation as exchange correlation potential as in CASTEP. The study on electronic band structure shows the splitting of valence and conduction bands. A band gap of 0.342eV in graphene and an infinitesimally small gap in other 2D materials are generated. Similar to a single layer, AA-stacked bilayer materials also exhibit excellent optical properties throughout the optical region from infrared to ultraviolet. Optical properties are studied along both parallel (||) and perpendicular ( ) polarization directions. The complex dielectric function (ε) and the complex refractive index (N) are calculated. The calculated values of ε and N enable us to analyze optical absorption, reflectivity, conductivity, and the electron loss function. Inferences from the study of optical properties are presented. In general the optical properties are found to be enhanced compared to its corresponding single layer. The further study brings out greater inferences towards their direct application in the optical industry through a wide range of the optical spectrum.

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