GPU Tuning for First-Principle Electronic Structure Simulations

Lecture Notes in Earth System Sciences - GPU Solutions to Multi-scale Problems in Science and Engineering ◽

10.1007/978-3-642-16405-7_14 ◽

2013 ◽

pp. 235-246 ◽

Cited By ~ 1

Author(s):

Yue Wu ◽

Weile Jia ◽

Lin-Wang Wang ◽

Weiguo Gao ◽

Long Wang ◽

...

Keyword(s):

Electronic Structure ◽

First Principle

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FIRST-PRINCIPLE MODELING OF THE ELECTRONIC STRUCTURE OF MCN2 CRYSTALS (M: Be, Mg, Ca, Zn, Cd, Hg)

Журнал структурной химии ◽

10.26902/jsc_id52844 ◽

2020 ◽

Vol 61 (3) ◽

Keyword(s):

Electronic Structure ◽

First Principle

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First principle study on phase stability and electronic structure of YCu

Physics Letters A ◽

10.1016/j.physleta.2007.04.047 ◽

2007 ◽

Vol 368 (6) ◽

pp. 495-498 ◽

Cited By ~ 29

Author(s):

Y.J. Shi ◽

Y.L. Du ◽

G. Chen ◽

G.L. Chen

Keyword(s):

Electronic Structure ◽

Phase Stability ◽

First Principle

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Electronic structure and optical properties of iron based chalcogenide FeX2 (X = S, Se, Te) for photovoltaic applications: a first principle study

Indian Journal of Physics ◽

10.1007/s12648-017-1046-7 ◽

2017 ◽

Vol 91 (11) ◽

pp. 1339-1344 ◽

Cited By ~ 8

Author(s):

Anima Ghosh ◽

R. Thangavel

Keyword(s):

Optical Properties ◽

Electronic Structure ◽

First Principle ◽

Photovoltaic Applications ◽

Iron Based

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First-principle study of electronic structure of Sn-doped amorphous In2O3 and the role of O-deficiency

Current Applied Physics ◽

10.1016/j.cap.2012.05.038 ◽

2012 ◽

Vol 12 ◽

pp. S25-S28 ◽

Cited By ~ 5

Author(s):

Maengsuk Kim ◽

Il Joon Kang ◽

Chul Hong Park

Keyword(s):

Electronic Structure ◽

First Principle

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Solvothermal synthesis of MnF2 nanocrystals and the first-principle study of its electronic structure

Journal of Physics and Chemistry of Solids ◽

10.1016/j.jpcs.2009.01.004 ◽

2009 ◽

Vol 70 (3-4) ◽

pp. 609-615 ◽

Cited By ~ 9

Author(s):

Xinxin Li ◽

Jun Lu ◽

Guochun Peng ◽

Linpei Jin ◽

Shuo Wei

Keyword(s):

Electronic Structure ◽

Solvothermal Synthesis ◽

First Principle

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Band splitting in bilayer stanene electronic structure scrutinized via first principle DFT calculations

Computational Condensed Matter ◽

10.1016/j.cocom.2018.e00341 ◽

2018 ◽

Vol 17 ◽

pp. e00341 ◽

Cited By ~ 4

Author(s):

Mohammed Ghadiyali ◽

Sajeev Chacko

Keyword(s):

Electronic Structure ◽

Dft Calculations ◽

First Principle ◽

Band Splitting

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Electronic Structure and Optical Properties of Antimony-Doped SnO 2 from First-Principle Study

Communications in Theoretical Physics ◽

10.1088/0253-6102/57/1/22 ◽

2012 ◽

Vol 57 (1) ◽

pp. 145-150 ◽

Cited By ~ 14

Author(s):

Peng-Fei Lu ◽

Yue Shen ◽

Zhong-Yuan Yu ◽

Long Zhao ◽

Qiong-Yao Li ◽

...

Keyword(s):

Optical Properties ◽

Electronic Structure ◽

First Principle

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First Principles Calculation of Geometrical and Electronic Structure of Semiconductor Fe1-xMnxSi2

Advanced Materials Research ◽

10.4028/www.scientific.net/amr.213.483 ◽

2011 ◽

Vol 213 ◽

pp. 483-486

Author(s):

Fang Gui ◽

Shi Yun Zhou ◽

Wan Jun Yan ◽

Chun Hong Zhang ◽

Xiao Tian Guo ◽

...

Keyword(s):

Optical Properties ◽

Electronic Structure ◽

First Principles ◽

Function Theory ◽

Density Function Theory ◽

First Principles Calculation ◽

First Principle ◽

Substitutional Doping ◽

Pseudo Potential ◽

Mn Concentrations

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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