Correcting Density Functional Theory for Accurate Predictions of Compound Enthalpies of Formation: Fitted Elemental-Phase Reference Energies: Article No. 115104

Alex Zunger; Vladan Stevanovic; Xiuwen Zhang; Stephan Lany

doi:10.1103/PhysRevB.85.115104

Correcting Density Functional Theory for Accurate Predictions of Compound Enthalpies of Formation: Fitted Elemental-Phase Reference Energies: Article No. 115104

Alex Zunger, Vladan Stevanovic, Xiuwen Zhang, Stephan Lany

Chemistry and Nanoscience

Research output: Contribution to journal › Article › peer-review

Original language	American English
Number of pages	12
Journal	Physical Review B - Condensed Matter and Materials Physics
Volume	85
Issue number	11
DOIs	https://doi.org/10.1103/PhysRevB.85.115104
State	Published - 2012

NREL Publication Number

NREL/JA-5900-54227

Keywords

compound enthalpies
Hubbard U
spin-orbit coupling
thermodynamic stability

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10.1103/PhysRevB.85.115104

Cite this

@article{e4066097224b4c049d729e0aa1669f8a,

title = "Correcting Density Functional Theory for Accurate Predictions of Compound Enthalpies of Formation: Fitted Elemental-Phase Reference Energies: Article No. 115104",

keywords = "compound enthalpies, Hubbard U, spin-orbit coupling, thermodynamic stability",

author = "Alex Zunger and Vladan Stevanovic and Xiuwen Zhang and Stephan Lany",

year = "2012",

doi = "10.1103/PhysRevB.85.115104",

language = "American English",

volume = "85",

journal = "Physical Review B - Condensed Matter and Materials Physics",

issn = "1098-0121",

publisher = "American Physical Society",

number = "11",

}

Correcting Density Functional Theory for Accurate Predictions of Compound Enthalpies of Formation: Fitted Elemental-Phase Reference Energies: Article No. 115104. / Zunger, Alex; Stevanovic, Vladan; Zhang, Xiuwen et al.
In: Physical Review B - Condensed Matter and Materials Physics, Vol. 85, No. 11, 2012.

Research output: Contribution to journal › Article › peer-review

TY - JOUR

T1 - Correcting Density Functional Theory for Accurate Predictions of Compound Enthalpies of Formation: Fitted Elemental-Phase Reference Energies

T2 - Article No. 115104

AU - Zunger, Alex

AU - Stevanovic, Vladan

AU - Zhang, Xiuwen

AU - Lany, Stephan

PY - 2012

Y1 - 2012

KW - compound enthalpies

KW - Hubbard U

KW - spin-orbit coupling

KW - thermodynamic stability

UR - http://www.scopus.com/inward/record.url?scp=84863272459&partnerID=8YFLogxK

U2 - 10.1103/PhysRevB.85.115104

DO - 10.1103/PhysRevB.85.115104

M3 - Article

SN - 1098-0121

VL - 85

JO - Physical Review B - Condensed Matter and Materials Physics

JF - Physical Review B - Condensed Matter and Materials Physics

IS - 11

ER -

Correcting Density Functional Theory for Accurate Predictions of Compound Enthalpies of Formation: Fitted Elemental-Phase Reference Energies: Article No. 115104

NREL Publication Number

Keywords

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