Post-perovskite CaIrO3: a conventional Slater type antiferromagnetic insulator

Physical Chemistry Chemical Physics ◽

10.1039/c6cp05026c ◽

2016 ◽

Vol 18 (37) ◽

pp. 26300-26305 ◽

Author(s):

Vijeta Singh ◽

J. J. Pulikkotil

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Coulomb Repulsion ◽

Orbit Coupling ◽

Full Potential ◽

Spin Orbit Coupling ◽

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.

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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 ◽

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 ◽

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 ◽

Author(s):

Yinghua Shen ◽

Joseph J. BelBruno

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Orbit Coupling ◽

Teller Effect ◽

Spin Orbit Coupling ◽

Density Functional Theory Study ◽

Functional Theory ◽

Jahn Teller ◽

Jahn Teller Effect

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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 ◽

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 ◽

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 ◽

Functional Theory ◽

Exchange Correlation ◽

Cadmium Chalcogenides

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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).

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 ◽

Theory Analysis ◽

Functional Theory ◽

Metal Metal ◽

Jahn Teller ◽

Spin Arrangement

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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 ◽

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 ◽

Functional Theory ◽

Orthorhombic Perovskite

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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 ◽

Author(s):

M. Vijayakumar ◽

M.S. Gopinathan

Keyword(s):

Density Functional Theory ◽

Transition Metal ◽

Density Functional ◽

Coupling Constants ◽

Orbit Coupling ◽

Spin Orbit Coupling ◽

Functional Theory ◽

Metal Atoms ◽

Transition Metal Atoms

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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) ◽

Author(s):

William P. Huhn ◽

Volker Blum

Keyword(s):

Density Functional Theory ◽

Band Structure ◽

Density Functional ◽

Orbit Coupling ◽

Spin Orbit Coupling ◽

Functional Theory ◽

Self Consistent

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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 ◽

Orbit Coupling ◽

Spin Orbit Coupling ◽

Functional Theory ◽

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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 ◽

Author(s):

J. C. Boettger

Keyword(s):

Density Functional Theory ◽

Dft Calculations ◽

Electron Spin ◽

Density Functional ◽

Orbit Coupling ◽

Spin Orbit Coupling ◽

Coupling Term ◽

Functional Theory

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