Spin–orbit coupling in nearly metallic chiral carbon nanotubes: a density-functional based study

An accurate implementation of spin–orbit interactions in a density-functional theory framework is presented, including both core and valence orbital contributions, thus encompassing the full system potential.

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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 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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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

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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 ◽

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

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A simplified relativistic time-dependent density-functional theory formalism for the calculations of excitation energies including spin-orbit coupling effect

The Journal of Chemical Physics ◽

10.1063/1.2061187 ◽

2005 ◽

Vol 123 (15) ◽

pp. 154102 ◽

Cited By ~ 148

Author(s):

Fan Wang ◽

Tom Ziegler

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Coupling Effect ◽

Time Dependent ◽

Spin Orbit Coupling ◽

Spin Orbit ◽

Excitation Energies ◽

Functional Theory ◽

Relativistic Time ◽

Dependent Density

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ELECTRONIC STRUCTURE AND MAGNETISM OF ErPd2Sn

International Journal of Modern Physics B ◽

10.1142/s0217979208039046 ◽

2008 ◽

Vol 22 (07) ◽

pp. 835-841 ◽

Cited By ~ 2

Author(s):

T. JEONG

Keyword(s):

Density Functional Theory ◽

Band Structure ◽

Density Functional ◽

Structure Calculation ◽

Band Structure Calculation ◽

Spin Orbit Coupling ◽

Spin Orbit ◽

Functional Theory ◽

The Density Functional Theory ◽

Structure Scheme

The electronic properties of ErPd 2 Sn are studied by band structure calculation based on the density functional theory within LDA, LDA+U, and fully relativistic schemes. When the Coulomb potential is added to the Er 4f orbitals, the degeneracy between the different f orbitals is lifted, and they are split into lower Hubbard bands and upper Hubbard bands. The fully relativistic band structure scheme shows that spin–orbit coupling splits the 4f states into two manifolds, the 4f7/2 and the 4f5/2 multiplet.

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