scholarly journals Interplay of spin–orbit coupling and lattice distortion in metal substituted 3D tri-chloride hybrid perovskites

2015 ◽  
Vol 3 (17) ◽  
pp. 9232-9240 ◽  
Author(s):  
C. Katan ◽  
L. Pedesseau ◽  
M. Kepenekian ◽  
A. Rolland ◽  
J. Even
Keyword(s):  
Lattice Distortion ◽  
Band Gaps ◽  
Orbit Coupling ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Many Body ◽  
Structural Distortions ◽  
Many Body Effects

Metal and halogen substitution in hybrid perovskites reveals the interplay between spin–orbit coupling, structural distortions and many-body effects controlling band-gaps.

Ground state properties of actinide dioxides: A self-consistent Hubbard U approach with spin orbit coupling

2017 ◽  
Vol 06 (01) ◽  
pp. 1750006 ◽  
Author(s):  
A. Bouasria ◽  
A. Zaoui ◽  
S. Ait Abderrahmane ◽  
S. Kacimi ◽  
A. Boukortt ◽  
...  
Keyword(s):  
Magnetic Phase ◽  
Relativistic Effects ◽  
Coulomb Repulsion ◽  
Band Gaps ◽  
Orbit Coupling ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Electronic Density ◽  
Spin Orbit Interactions ◽  
Good Agreement

Using Perdew–Burke–Ernzerhof [Formula: see text] formalism, we present a systematic study of the magnetic phase stability, mechanical properties, electronic density of states and band gaps of actinide dioxides ([Formula: see text]). Relativistic effects are also considered via the spin orbit coupling. The [Formula: see text] electrons behavior has been investigated as a function of the Coulomb repulsion [Formula: see text]. Lattice parameters, elastic constants and band gaps of [Formula: see text] are consistently in good agreement with the available experimental data. From [Formula: see text] calculations, all [Formula: see text] are found to be semiconductors or insulators. Our results show that the strong correlation treatment by the Coulomb potential and the spin orbit interactions are necessary to predict the accurate electronic structure of this series of materials.

scholarly journals Correction: Interplay of spin–orbit coupling and lattice distortion in metal substituted 3D tri-chloride hybrid perovskites

2016 ◽  
Vol 4 (40) ◽  
pp. 15705-15705
Author(s):  
C. Katan ◽  
L. Pedesseau ◽  
M. Kepenekian ◽  
A. Rolland ◽  
J. Even
Keyword(s):  
Lattice Distortion ◽  
Orbit Coupling ◽  
Spin Orbit Coupling ◽  
Spin Orbit

Correction for ‘Interplay of spin–orbit coupling and lattice distortion in metal substituted 3D tri-chloride hybrid perovskites’ by C. Katan et al., J. Mater. Chem. A, 2015, 3, 9232–9240.

scholarly journals Theoretical evidence for the direct 3MLCT-HS deactivation in the light-induced spin crossover of Fe(ii)–polypyridyl complexes

2018 ◽  
Vol 20 (4) ◽  
pp. 2351-2355 ◽  
Author(s):  
Carmen Sousa ◽  
Miquel Llunell ◽  
Alex Domingo ◽  
Coen de Graaf
Keyword(s):  
Spin Crossover ◽  
Second Order ◽  
Orbit Coupling ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Polypyridyl Complexes ◽  
Structural Distortions ◽  
Theoretical Evidence

Second-order spin–orbit coupling and structural distortions activate the 3MLCT–5T2 deactivation in Fe(ii)–polypyridyl complexes.

scholarly journals Full Valley and Spin Polarizations in Strained Graphene with Rashba Spin Orbit Coupling and Magnetic Barrier

2016 ◽  
Vol 6 (1) ◽  
Author(s):  
Qing-Ping Wu ◽  
Zheng-Fang Liu ◽  
Ai-Xi Chen ◽  
Xian-Bo Xiao ◽  
Zhi-Min Liu
Keyword(s):  
Spin Polarization ◽  
Fermi Energy ◽  
Band Gaps ◽  
Orbit Coupling ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Magnetic Barrier ◽  
Single Spin ◽  
Rashba Spin ◽  
Strained Graphene

Abstract We propose a graphene-based full valley- and spin-polarization device based on strained graphene with Rashba spin orbit coupling and magnetic barrier. The underlying mechanism is the coexistence of the valley and single spin band gaps in a certain Fermi energy. By aligning the Fermi energy in the valley and single spin band gaps, remarkable valley- and spin-polarization currents can be accessed.

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