Approximate two-electron spin-orbit coupling term for density-functional-theory DFT calculations using the Douglas-Kroll-Hess transformation

J. C. Boettger

doi:10.1103/physrevb.62.7809

Approximate two-electron spin-orbit coupling term for density-functional-theory DFT calculations using the Douglas-Kroll-Hess transformation

Physical Review B ◽

10.1103/physrevb.62.7809 ◽

2000 ◽

Vol 62 (12) ◽

pp. 7809-7815 ◽

Cited By ~ 96

Author(s):

J. C. Boettger

Keyword(s):

Density Functional Theory ◽

Dft Calculations ◽

Electron Spin ◽

Density Functional ◽

Orbit Coupling ◽

Spin Orbit Coupling ◽

Spin Orbit ◽

Coupling Term ◽

Functional Theory

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

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

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.

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

ChemInform Abstract: Density Functional Theory Analysis of the Interplay Between Jahn-Teller Instability, Uniaxial Magnetism, Spin Arrangement, Metal-Metal Interaction, and Spin-Orbit Coupling in Ca3CoMO6 (M: Co, Rh, Ir).

ChemInform ◽

10.1002/chin.201116001 ◽

2011 ◽

Vol 42 (16) ◽

pp. no-no

Author(s):

Yuemei Zhang ◽

Erjun Kan ◽

Hongjun Xiang ◽

Antoine Villesuzanne ◽

Myung-Hwan Whangbo

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Orbit Coupling ◽

Spin Orbit Coupling ◽

Spin Orbit ◽

Theory Analysis ◽

Functional Theory ◽

Metal Metal ◽

Jahn Teller ◽

Spin Arrangement

Density functional theory within spin-orbit coupling and hubbard correction for investigation of optoelectronic properties of the orthorhombic perovskite LaPdO3

Computational Condensed Matter ◽

10.1016/j.cocom.2019.e00396 ◽

2019 ◽

Vol 21 ◽

pp. e00396 ◽

Cited By ~ 5

Author(s):

Souraya Goumri-Said ◽

Sikander Azam ◽

Saleem Ayaz Khan ◽

Mohammed Benali Kanoun

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Optoelectronic Properties ◽

Orbit Coupling ◽

Spin Orbit Coupling ◽

Spin Orbit ◽

Functional Theory ◽

Orthorhombic Perovskite

Spin-orbit coupling constants of transition metal atoms and ions in density functional theory

Journal of Molecular Structure THEOCHEM ◽

10.1016/0166-1280(95)04297-0 ◽

1996 ◽

Vol 361 (1-3) ◽

pp. 15-19 ◽

Cited By ~ 42

Author(s):

M. Vijayakumar ◽

M.S. Gopinathan

Keyword(s):

Density Functional Theory ◽

Transition Metal ◽

Density Functional ◽

Coupling Constants ◽

Orbit Coupling ◽

Spin Orbit Coupling ◽

Spin Orbit ◽

Functional Theory ◽

Metal Atoms ◽

Transition Metal Atoms

One-hundred-three compound band-structure benchmark of post-self-consistent spin-orbit coupling treatments in density functional theory

Physical Review Materials ◽

10.1103/physrevmaterials.1.033803 ◽

2017 ◽

Vol 1 (3) ◽

Cited By ~ 27

Author(s):

William P. Huhn ◽

Volker Blum

Keyword(s):

Density Functional Theory ◽

Band Structure ◽

Density Functional ◽

Orbit Coupling ◽

Spin Orbit Coupling ◽

Spin Orbit ◽

Functional Theory ◽

Self Consistent

Near-IR Charge-Transfer Emission at 77 K and Density Functional Theory Modeling of Ruthenium(II)-Dipyrrinato Chromophores: High Phosphorescence Efficiency of the Emitting State Related to Spin–Orbit Coupling Mediation of Intensity from Numerous Low-Energy Singlet Excited States

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.0c05910 ◽

2021 ◽

Vol 125 (4) ◽

pp. 903-919

Author(s):

I-Chen Lu ◽

Chia Nung Tsai ◽

Yu-Ting Lin ◽

Shin-Yi Hung ◽

Vincent P. S. Chao ◽

...

Keyword(s):

Density Functional Theory ◽

Charge Transfer ◽

Excited States ◽

Density Functional ◽

Low Energy ◽

Orbit Coupling ◽

Spin Orbit Coupling ◽

Spin Orbit ◽

Functional Theory ◽

Near Ir

Post-perovskite CaIrO3: a conventional Slater type antiferromagnetic insulator

Physical Chemistry Chemical Physics ◽

10.1039/c6cp05026c ◽

2016 ◽

Vol 18 (37) ◽

pp. 26300-26305 ◽

Cited By ~ 4

Author(s):

Vijeta Singh ◽

J. J. Pulikkotil

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Coulomb Repulsion ◽

Orbit Coupling ◽

Full Potential ◽

Spin Orbit Coupling ◽

Spin Orbit ◽

Slater Type ◽

Potential Density ◽

Functional Theory

To resolve the controversy of whether or not the origin of an electronic gap in antiferromagnetic post-perovskite (pPv) CaIrO3 is due to Coulomb repulsion or spin–orbit coupling, and/or both, we have performed comprehensive full potential density functional theory based calculations.