Ab initio study of the strain dependent thermodynamics of Bi doping in GaAs

doi:10.1103/PhysRevB.86.085207

Title: Ab initio study of the strain dependent thermodynamics of Bi doping in GaAs

Full Record
Other Related Research

Authors:: Jacobsen, Heather; Puchala, Brian; Kuech, Thomas F.; Morgan, Dane

Publication Date:: 2012-08-28

Sponsoring Org.:: USDOE

OSTI Identifier:: 1103190

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Physical Review B

Additional Journal Information:: Journal Volume: 86; Journal Issue: 8; Journal ID: ISSN 1098-0121

Publisher:: American Physical Society

Country of Publication:: United States

Language:: English

Citation Formats


                    Jacobsen, Heather, Puchala, Brian, Kuech, Thomas F., and Morgan, Dane. Ab initio study of the strain dependent thermodynamics of Bi doping in GaAs.  United States: N. p., 2012. 
        Web.  doi:10.1103/PhysRevB.86.085207.

Copy to clipboard


                    Jacobsen, Heather, Puchala, Brian, Kuech, Thomas F., & Morgan, Dane. Ab initio study of the strain dependent thermodynamics of Bi doping in GaAs.  United States.  doi:10.1103/PhysRevB.86.085207.

Copy to clipboard


                    Jacobsen, Heather, Puchala, Brian, Kuech, Thomas F., and Morgan, Dane. Tue .  
        "Ab initio study of the strain dependent thermodynamics of Bi doping in GaAs".  United States.  doi:10.1103/PhysRevB.86.085207.

Copy to clipboard


                    
@article{osti_1103190,

  title        = {Ab initio study of the strain dependent thermodynamics of Bi doping in GaAs},

  author       = {Jacobsen, Heather and Puchala, Brian and Kuech, Thomas F. and Morgan, Dane},

  abstractNote = {},

  doi          = {10.1103/PhysRevB.86.085207},

  journal      = {Physical Review B},

  number       = 8,

  volume       = 86,

  place        = {United States},

  year         = {2012},

  month        = {8}

}

Copy to clipboard

Journal Article:

Free Publicly Available Full Text

Accepted Manuscript (Publisher)

Publisher's Version of Record
DOI: 10.1103/PhysRevB.86.085207

Other availability

Search WorldCat to find libraries that may hold this journal

Citation Metrics:

Cited by: 24 works

Citation information provided by
Web of Science

Save / Share:

Export Metadata

Save to My Library

Similar Records in DOE PAGES and OSTI.GOV collections:

Dependence of the lone pair of bismuth on coordination environment and pressure: An ab initio study on Cu{sub 4}Bi{sub 5}S{sub 10} and Bi{sub 2}S{sub 3}

Journal Article Arnskov Olsen, Lars, E-mail: lao@geo.ku.d ; Lopez-Solano, Javier ; Garcia, Alberto ; ... - Journal of Solid State Chemistry

DFT calculations have been carried out for Cu{sub 4}Bi{sub 5}S{sub 10} and Bi{sub 2}S{sub 3} to provide an analysis of the relation between electronic structure, lone electron pairs and the local geometry. The effect of pressure is considered in Bi{sub 2}S{sub 3} and the results are compared to published experimental data. Bi{sup 3+} in Cu{sub 4}Bi{sub 5}S{sub 10} is found at both symmetrically and asymmetrically coordinated sites, whereas the coordination environments of Bi in Bi{sub 2}S{sub 3} are asymmetric at room conditions and get more regular with increasing pressure. The charge density maps of the asymmetric sites show the lonemore »« less
DOI: 10.1016/j.jssc.2010.07.022
Thermodynamics and Magnetism of YCo5 Compound Doped with Fe and Ni: An Ab Initio Study

Journal Article Landa, Alexander ; Söderlind, Per ; Moore, Emily E. ; ... - Applied Sciences

YCo5 permanent magnet exhibits high uniaxial magnetocrystalline anisotropy energy and has a high Curie temperature. These are good properties for a permanent magnet, but YCo5 has a low energy product, which is notably insufficient for a permanent magnet. In order to improve the energy product in YCo5, we suggest replacing cobalt with iron, which has a much bigger magnetic moment. With a combination of density-functional-theory calculations and thermodynamic CALculation of PHAse Diagrams (CALPHAD) modeling, we show that a new magnet, YFe3(Ni1-xCox)2, is thermodynamically stable and exhibits an improved energy product without significant detrimental effects on the magnetocrystalline anisotropy energy ormore » the Curie temperature.« less
DOI: 10.3390/app10176037
Thermodynamics of SmCo₅ compound doped with Fe and Ni: An ab initio study

Journal Article Landa, A. ; Söderlind, P. ; Parker, D. ; ... - Journal of Alloys and Compounds
Cited by 4
DOI: 10.1016/j.jallcom.2018.06.264

Full Text Available
Ab initio studies of Cs on GaAs (100) and (110) surfaces

Journal Article Karkare, Siddharth ; Boulet, Laurent ; Singh, Arunima ; ... - Physical Review B
Cited by 3
DOI: 10.1103/PhysRevB.91.035408
Effect of Strain on Magnetic Coupling in Ga-Doped WS{sub 2} Monolayer: Ab Initio Study

Journal Article Luo, M. ; Shen, Y. H., E-mail: shenyh2016@gmail.com - Journal of Superconductivity and Novel Magnetism

Magnetic properties of Ga-doped WS{sub 2} monolayer under strain are investigated by ab initio methods. Without strain, the Ga-doped WS{sub 2} monolayer is a magnetic nanomaterial, and the total magnetic moment is about 0.82 μ{sub B}. We applied strain to Ga-doped WS{sub 2} monolayer from − 10 to 10%. The magnetic properties are modified under different strains, and a maximum magnetic moment reaches 3.09 μ{sub B} at − 3% compressive strain. However, the magnetic moment of system decreases to zero sharply when compressive strain arrived at − 10%. The coupling among Ga 3d, W 5d, and S 3p states is responsible for themore »« less
DOI: 10.1007/S10948-017-4402-0

Similar Records