Erratum: “Subtlety of TiO2 phase stability: Reliability of the density functional theory predictions and persistence of the self-interaction error” [J. Chem. Phys. 150, 014105 (2019)]

Yubo Zhang; James W. Furness; Bing Xiao; Jianwei Sun

doi:10.1063/5.0041363

Erratum: “Subtlety of TiO2 phase stability: Reliability of the density functional theory predictions and persistence of the self-interaction error” [J. Chem. Phys. 150, 014105 (2019)]

The Journal of Chemical Physics ◽

10.1063/5.0041363 ◽

2021 ◽

Vol 154 (4) ◽

pp. 049902

Author(s):

Yubo Zhang ◽

James W. Furness ◽

Bing Xiao ◽

Jianwei Sun

Keyword(s):

Density Functional Theory ◽

Phase Stability ◽

Density Functional ◽

Chem Phys ◽

The Self ◽

Functional Theory ◽

The Density Functional Theory ◽

Tio2 Phase

Download Full-text

Subtlety of TiO2 phase stability: Reliability of the density functional theory predictions and persistence of the self-interaction error

The Journal of Chemical Physics ◽

10.1063/1.5055623 ◽

2019 ◽

Vol 150 (1) ◽

pp. 014105 ◽

Cited By ~ 3

Author(s):

Yubo Zhang ◽

James W. Furness ◽

Bing Xiao ◽

Jianwei Sun

Keyword(s):

Density Functional Theory ◽

Phase Stability ◽

Density Functional ◽

The Self ◽

Functional Theory ◽

The Density Functional Theory ◽

Tio2 Phase

Download Full-text

Modeling of Atomistic Processes in Semiconductors: from Defect Signatures to a Hierarchy of Annealing Mechanisms

MRS Proceedings ◽

10.1557/proc-978-0978-gg08-01 ◽

2006 ◽

Vol 978 ◽

Author(s):

Michel Bockstedte

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

The Self ◽

Functional Theory ◽

Dopant Activation ◽

Defect Centers ◽

The Density Functional Theory ◽

Modeling And Experiments ◽

Microscopic Origin

AbstractThe modeling of atomistic processes in semiconductors based on the density functional theory is outlined. The role of intrinsic defects in the self and dopant diffusion, as well as in the dopant activation is investigated for the case of silicon carbide. A hierarchy of annealing mechanisms for vacancies and interstitials is proposed. The identification of the microscopic origin of experimental defect centers by calculated defect signatures establishes a link between theoretical modeling and experiments.

Download Full-text

Localization in YBa2Cu3O7 induced by the self-interaction correction to the density functional theory

Physica C Superconductivity ◽

10.1016/0921-4534(88)90148-7 ◽

1988 ◽

Vol 156 (5) ◽

pp. 717-719 ◽

Cited By ~ 1

Author(s):

V.I. Anisimov ◽

M.A. Korotin ◽

I.I. Mazin

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

The Self ◽

Functional Theory ◽

The Density Functional Theory

Download Full-text

The impact of the self-interaction error on the density functional theory description of dissociating radical cations: Ionic and covalent dissociation limits

The Journal of Chemical Physics ◽

10.1063/1.1630017 ◽

2004 ◽

Vol 120 (2) ◽

pp. 524-539 ◽

Cited By ~ 103

Author(s):

Jürgen Gräfenstein ◽

Elfi Kraka ◽

Dieter Cremer

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Radical Cations ◽

The Self ◽

Functional Theory ◽

The Density Functional Theory ◽

The Impact

Download Full-text

Extension of the Self-Consistent-Charge Density-Functional Tight-Binding Method: Third-Order Expansion of the Density Functional Theory Total Energy and Introduction of a Modified Effective Coulomb Interaction

The Journal of Physical Chemistry A ◽

10.1021/jp074167r ◽

2007 ◽

Vol 111 (42) ◽

pp. 10861-10873 ◽

Cited By ~ 184

Author(s):

Yang ◽

Haibo Yu ◽

Darrin York ◽

Qiang Cui ◽

Marcus Elstner

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Tight Binding ◽

The Self ◽

Third Order ◽

Functional Theory ◽

Order Expansion ◽

The Density Functional Theory ◽

Self Consistent ◽

Tight Binding Method

Download Full-text

Reply to “Comment on ‘About the calculation of exchange coupling constants using density-functional theory: The role of the self-interaction error’” [J. Chem. Phys. 123, 164110 (2005)]

The Journal of Chemical Physics ◽

10.1063/1.2178793 ◽

2006 ◽

Vol 124 (10) ◽

pp. 107102 ◽

Cited By ~ 38

Author(s):

Eliseo Ruiz ◽

Joan Cano ◽

Santiago Alvarez ◽

Víctor Polo

Keyword(s):

Density Functional Theory ◽

Exchange Coupling ◽

Density Functional ◽

Chem Phys ◽

The Self ◽

Coupling Constants ◽

Functional Theory

Download Full-text

Comment on “About the calculation of exchange coupling constants using density-functional theory: The role of the self-interaction error” [J. Chem. Phys. 123, 164110 (2005)]

The Journal of Chemical Physics ◽

10.1063/1.2178791 ◽

2006 ◽

Vol 124 (10) ◽

pp. 107101 ◽

Cited By ~ 78

Author(s):

C. Adamo ◽

V. Barone ◽

A. Bencini ◽

R. Broer ◽

M. Filatov ◽

...

Keyword(s):

Density Functional Theory ◽

Exchange Coupling ◽

Density Functional ◽

Chem Phys ◽

The Self ◽

Coupling Constants ◽

Functional Theory

Download Full-text

Erratum: “Efficient computation of the exchange-correlation contribution in the density functional theory through multiresolution” [J. Chem. Phys. 124, 094109 (2006)]

The Journal of Chemical Physics ◽

10.1063/1.2207623 ◽

2006 ◽

Vol 124 (21) ◽

pp. 219904 ◽

Cited By ~ 1

Author(s):

Jing Kong ◽

Shawn T. Brown ◽

Laszlo Fusti-Molnar

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Chem Phys ◽

Efficient Computation ◽

Functional Theory ◽

Exchange Correlation ◽

The Density Functional Theory

Download Full-text

High-eﬃciency parallelization of programs, implementing the Hartree-Fock method, the density functional theory, and the conﬁguration interaction method

Mathematical Modelling and Geometry ◽

10.26456/mmg/2016-423 ◽

2016 ◽

Vol 4 (2) ◽

Author(s):

A.V. Mitin

Keyword(s):

Density Functional Theory ◽

Configuration Interaction ◽

Density Functional ◽

High Efficiency ◽

Interaction Method ◽

Configuration Interaction Method ◽

Functional Theory ◽

Hartree Fock ◽

The Density Functional Theory

Download Full-text

Electron-phonon interaction in In-induced √7 ×√3 structures on Si(111) from first-principles

Physical Chemistry Chemical Physics ◽

10.1039/d0cp05234e ◽

2021 ◽

Author(s):

I. Yu. Sklyadneva ◽

Rolf Heid ◽

Pedro Miguel Echenique ◽

Evgueni Chulkov

Keyword(s):

Density Functional Theory ◽

Double Layer ◽

First Principles ◽

Linear Response ◽

Density Functional ◽

Single Layer ◽

Phonon Interaction ◽

Functional Theory ◽

Electron Phonon Interaction ◽

The Density Functional Theory

Electron-phonon interaction in the Si(111)-supported rectangular √(7 ) ×√3 phases of In is investigated within the density-functional theory and linear-response. For both single-layer and double-layer √(7 ) ×√3 structures, it...

Download Full-text