Relativistic effective core potential calculations of Hg and eka-Hg (E112) interactions with gold: Spin-orbit density functional theory modeling of Hg–Aun and E112–Aun systems

E. A. Rykova; A. Zaitsevskii; N. S. Mosyagin; T. A. Isaev; A. V. Titov

doi:10.1063/1.2403850

Relativistic effective core potential calculations of Hg and eka-Hg (E112) interactions with gold: Spin-orbit density functional theory modeling of Hg–Aun and E112–Aun systems

The Journal of Chemical Physics ◽

10.1063/1.2403850 ◽

2006 ◽

Vol 125 (24) ◽

pp. 241102 ◽

Cited By ~ 21

Author(s):

E. A. Rykova ◽

A. Zaitsevskii ◽

N. S. Mosyagin ◽

T. A. Isaev ◽

A. V. Titov

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Spin Orbit ◽

Effective Core Potential ◽

Functional Theory ◽

Core Potential

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Performance of Density Functional Theory and Relativistic Effective Core Potential for Ru-Based Organometallic Complexes

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.6b00654 ◽

2016 ◽

Vol 120 (13) ◽

pp. 2128-2134 ◽

Cited By ~ 10

Author(s):

Selvarengan Paranthaman ◽

Jiwon Moon ◽

Joonghan Kim ◽

Dong Eon Kim ◽

Tae Kyu Kim

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Organometallic Complexes ◽

Effective Core Potential ◽

Functional Theory ◽

Core Potential

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Assessment of the “6-31+G** + LANL2DZ” Mixed Basis Set Coupled with Density Functional Theory Methods and the Effective Core Potential: Prediction of Heats of Formation and Ionization Potentials for First-Row-Transition-Metal Complexes

The Journal of Physical Chemistry A ◽

10.1021/jp807643p ◽

2009 ◽

Vol 113 (36) ◽

pp. 9843-9851 ◽

Cited By ~ 182

Author(s):

Yue Yang ◽

Michael N. Weaver ◽

Kenneth M. Merz

Keyword(s):

Density Functional Theory ◽

Transition Metal ◽

Metal Complexes ◽

Transition Metal Complexes ◽

Density Functional ◽

Ionization Potentials ◽

Basis Set ◽

Effective Core Potential ◽

Functional Theory ◽

Core Potential

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Spin-orbit correction to NMR shielding constants from density functional theory

Chemical Physics Letters ◽

10.1016/0009-2614(96)00988-8 ◽

1996 ◽

Vol 261 (3) ◽

pp. 335-345 ◽

Cited By ~ 105

Author(s):

Vladimir G. Malkin ◽

Olga L. Malkina ◽

Dennis R. Salahub

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Spin Orbit ◽

Functional Theory ◽

Orbit Correction ◽

Shielding Constants

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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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Spin-current density-functional theory for a correct treatment of spin-orbit interactions and its application to topological phase transitions

Physical Review B ◽

10.1103/physrevb.98.205137 ◽

2018 ◽

Vol 98 (20) ◽

Cited By ~ 7

Author(s):

Egor Trushin ◽

Andreas Görling

Keyword(s):

Density Functional Theory ◽

Phase Transitions ◽

Density Functional ◽

Spin Current ◽

Topological Phase ◽

Spin Orbit ◽

Correct Treatment ◽

Functional Theory ◽

Spin Orbit Interactions ◽

Topological Phase Transitions

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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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Spin–orbit interaction in the Douglas–Kroll approach to relativistic density functional theory: the screened nuclear potential approximation for molecules

Chemical Physics Letters ◽

10.1016/j.cplett.2003.10.072 ◽

2003 ◽

Vol 382 (1-2) ◽

pp. 186-193 ◽

Cited By ~ 21

Author(s):

Sonjoy Majumder ◽

Alexei V Matveev ◽

Notker Rösch

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Orbit Interaction ◽

Nuclear Potential ◽

Spin Orbit ◽

Potential Approximation ◽

Functional Theory ◽

Spin Orbit Interaction

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Spin–orbit coupling effect on electronic, optical, and thermoelectric properties of Janus Ga2SSe

RSC Advances ◽

10.1039/d0ra08279a ◽

2020 ◽

Vol 10 (73) ◽

pp. 44785-44792

Author(s):

Hong T. T. Nguyen ◽

Vo T. T. Vi ◽

Tuan V. Vu ◽

Nguyen V. Hieu ◽

Dung V. Lu ◽

...

Keyword(s):

Density Functional Theory ◽

Thermoelectric Properties ◽

Density Functional ◽

Coupling Effect ◽

Orbit Coupling ◽

Spin Orbit Coupling ◽

Spin Orbit ◽

Functional Theory

In this paper, we investigate the electronic, optical, and thermoelectric properties of Ga2SSe monolayer by using density functional theory.

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Influence of doping of mercury atom(s) on optoelectronic properties of binary cadmium chalcogenides - A density functional theory based investigation with different exchange-correlation functionals and including spin-orbit coupling

Current Applied Physics ◽

10.1016/j.cap.2018.03.010 ◽

2018 ◽

Vol 18 (6) ◽

pp. 698-716 ◽

Cited By ~ 2

Author(s):

Manish Debbarma ◽

Utpal Sarkar ◽

Bimal Debnath ◽

Sayantika Chanda ◽

Debankita Ghosh ◽

...

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Mercury Atom ◽

Optoelectronic Properties ◽

Orbit Coupling ◽

Spin Orbit Coupling ◽

Spin Orbit ◽

Functional Theory ◽

Exchange Correlation ◽

Cadmium Chalcogenides

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Magnetic phenomena, spin-orbit effects, and Landauer conductance in Pt nanowire contacts: Density-functional theory calculations

Physical Review B ◽

10.1103/physrevb.78.014423 ◽

2008 ◽

Vol 78 (1) ◽

Cited By ~ 37

Author(s):

Alexander Smogunov ◽

Andrea Dal Corso ◽

Erio Tosatti

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Spin Orbit ◽

Functional Theory ◽

Magnetic Phenomena

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