Variational versus Perturbational Treatment of Spin–Orbit Coupling in Relativistic Density Functional Calculations of Electronic g Factors: Effects from Spin-Polarization and Exact Exchange

Prakash Verma; Jochen Autschbach

doi:10.1021/ct3009864

Variational versus Perturbational Treatment of Spin–Orbit Coupling in Relativistic Density Functional Calculations of Electronic g Factors: Effects from Spin-Polarization and Exact Exchange

Journal of Chemical Theory and Computation ◽

10.1021/ct3009864 ◽

2013 ◽

Vol 9 (2) ◽

pp. 1052-1067 ◽

Cited By ~ 37

Author(s):

Prakash Verma ◽

Jochen Autschbach

Keyword(s):

Spin Polarization ◽

Density Functional Calculations ◽

Density Functional ◽

Orbit Coupling ◽

Spin Orbit Coupling ◽

Spin Orbit ◽

Exact Exchange ◽

G Factors

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Density Functional Calculations of Native Defects in CH3NH3PbI3: Effects of Spin–Orbit Coupling and Self-Interaction Error

The Journal of Physical Chemistry Letters ◽

10.1021/acs.jpclett.5b00199 ◽

2015 ◽

Vol 6 (8) ◽

pp. 1461-1466 ◽

Cited By ~ 190

Author(s):

Mao-Hua Du

Keyword(s):

Density Functional Calculations ◽

Density Functional ◽

Orbit Coupling ◽

Spin Orbit Coupling ◽

Spin Orbit ◽

Native Defects

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Nuclear spin–spin coupling constants from regular approximate relativistic density functional calculations. II. Spin–orbit coupling effects and anisotropies

The Journal of Chemical Physics ◽

10.1063/1.1321310 ◽

2000 ◽

Vol 113 (21) ◽

pp. 9410-9418 ◽

Cited By ~ 155

Author(s):

Jochen Autschbach ◽

Tom Ziegler

Keyword(s):

Nuclear Spin ◽

Density Functional Calculations ◽

Density Functional ◽

Coupling Constants ◽

Orbit Coupling ◽

Spin Coupling ◽

Spin Orbit Coupling ◽

Spin Orbit ◽

Spin Coupling Constants ◽

Spin Spin Coupling

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Relativistic Density Functional Calculations of Hyperfine Coupling with Variational versus Perturbational Treatment of Spin–Orbit Coupling

Journal of Chemical Theory and Computation ◽

10.1021/ct301114z ◽

2013 ◽

Vol 9 (4) ◽

pp. 1932-1948 ◽

Cited By ~ 34

Author(s):

Prakash Verma ◽

Jochen Autschbach

Keyword(s):

Density Functional Calculations ◽

Density Functional ◽

Hyperfine Coupling ◽

Orbit Coupling ◽

Spin Orbit Coupling ◽

Spin Orbit

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Density Functional Calculations of NMR Chemical Shifts with the Inclusion of Spin−Orbit Coupling in Tungsten and Lead Compounds

The Journal of Physical Chemistry A ◽

10.1021/jp9912004 ◽

1999 ◽

Vol 103 (41) ◽

pp. 8288-8294 ◽

Cited By ~ 58

Author(s):

Antonio Rodriguez-Fortea ◽

Pere Alemany ◽

Tom Ziegler

Keyword(s):

Density Functional Calculations ◽

Density Functional ◽

Chemical Shifts ◽

Orbit Coupling ◽

Spin Orbit Coupling ◽

Spin Orbit ◽

Nmr Chemical Shifts ◽

Lead Compounds

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Exact exchange in relativistic spin-density-functional theory: Exchange splitting versus spin-orbit coupling

Physical Review B ◽

10.1103/physrevb.78.235123 ◽

2008 ◽

Vol 78 (23) ◽

Cited By ~ 8

Author(s):

E. Engel ◽

D. Ködderitzsch ◽

H. Ebert

Keyword(s):

Density Functional Theory ◽

Spin Density ◽

Density Functional ◽

Orbit Coupling ◽

Spin Orbit Coupling ◽

Spin Orbit ◽

Exchange Splitting ◽

Functional Theory ◽

Relativistic Spin ◽

Exact Exchange

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Correction to “Density Functional Calculations of Native Defects in CH3NH3PbI3: Effects of Spin–Orbit Coupling and Self-Interaction Error”

The Journal of Physical Chemistry Letters ◽

10.1021/acs.jpclett.8b01949 ◽

2018 ◽

Vol 9 (14) ◽

pp. 3799-3799 ◽

Cited By ~ 2

Author(s):

Mao-Hua Du

Keyword(s):

Density Functional Calculations ◽

Density Functional ◽

Orbit Coupling ◽

Spin Orbit Coupling ◽

Spin Orbit ◽

Native Defects

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Spin–orbit coupling effect on Au–C60 interaction: A density functional theory study

Chemical Physics ◽

10.1016/j.chemphys.2011.06.013 ◽

2012 ◽

Vol 395 ◽

pp. 82-86 ◽

Cited By ~ 7

Author(s):

Qun Zeng ◽

Xiang Chu ◽

Mingli Yang ◽

De-Yin Wu

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Coupling Effect ◽

Orbit Coupling ◽

Spin Orbit Coupling ◽

Spin Orbit ◽

Density Functional Theory Study ◽

Functional Theory

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Density Functional Theory Study of the Jahn−Teller Effect and Spin−Orbit Coupling for Copper and Gold Trimers

The Journal of Physical Chemistry A ◽

10.1021/jp040502p ◽

2005 ◽

Vol 109 (3) ◽

pp. 512-519 ◽

Cited By ~ 21

Author(s):

Yinghua Shen ◽

Joseph J. BelBruno

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Orbit Coupling ◽

Teller Effect ◽

Spin Orbit Coupling ◽

Spin Orbit ◽

Density Functional Theory Study ◽

Functional Theory ◽

Jahn Teller ◽

Jahn Teller Effect

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Energy spectrum, the spin polarization, and the optical selection rules of the Kronig-Penney superlattice model with spin-orbit coupling

Physical Review B ◽

10.1103/physrevb.97.085430 ◽

2018 ◽

Vol 97 (8) ◽

Cited By ~ 4

Author(s):

Rui Li

Keyword(s):

Energy Spectrum ◽

Spin Polarization ◽

Orbit Coupling ◽

Spin Orbit Coupling ◽

Spin Orbit ◽

Selection Rules

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Quantum Transport and Spin Polarization in Strongly Biased Semiconductor Superlattices with Rashba Spin-Orbit Coupling

Nonequilibrium Carrier Dynamics in Semiconductors - Springer Proceedings in Physics ◽

10.1007/978-3-540-36588-4_34 ◽

2007 ◽

pp. 155-158

Author(s):

P. Kleinert ◽

V. V. Bryksin

Keyword(s):

Spin Polarization ◽

Quantum Transport ◽

Orbit Coupling ◽

Spin Orbit Coupling ◽

Spin Orbit ◽

Semiconductor Superlattices ◽

Rashba Spin

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