The role of orbital polarization and correlation effects in the magneto‐optic behavior of CeSb and CeTe

1991 ◽  
Vol 70 (10) ◽  
pp. 5809-5811 ◽  
Author(s):  
S. P. Lim ◽  
Bernard R. Cooper
Keyword(s):  
Correlation Effects ◽  
Magneto Optic

REDUCED MULTIREFERENCE COUPLED-CLUSTER METHOD AND ITS APPLICATION TO THE PYRIDYNE DIRADICALS

2008 ◽  
Vol 07 (04) ◽  
pp. 805-820 ◽  
Author(s):  
XIANGZHU LI ◽  
JOSEF PALDUS
Keyword(s):  
Molecular Geometry ◽  
External Source ◽  
Cluster Method ◽  
Coupled Cluster ◽  
Triplet States ◽  
Correlation Effects ◽  
Spin Multiplicity ◽  
Triplet Splitting ◽  
Singlet And Triplet States

The reduced multireference (RMR) coupled-cluster (CC) method with singles and doubles (RMR CCSD) that employs a modest-size MR CISD wave function as an external source for the most important (primary) triples and quadruples in order to account for the nondynamic correlation effects in the presence of quasidegeneracy, and which is further perturbatively corrected for the remaining (secondary) triples, RMR CCSD(T), is employed to compute the molecular geometry and the energy of the lowest-lying singlet and triplet states, as well as the corresponding singlet–triplet splitting, for all possible isomers of the m, n-pyridyne diradicals. A comparison is made with earlier results that were obtained by other authors, and the role of the multireference effects for both the geometry and the spin multiplicity of the lowest state, as described by the RMR-type methods, is demonstrated on the example of 2,6- and 3,5-pyridynes.

On the role of steric and exchange–correlation effects in halogenated complexes

2021 ◽  
Author(s):  
Mojtaba Alipour ◽  
Parisa Fallahzadeh
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Energy Partitioning ◽  
Correlation Effects ◽  
Functional Theory ◽  
Exchange Correlation

Density functional theory formalisms of energy partitioning schemes are utilized to find out what energetic components govern interactions in halogenated complexes.

Electronic and optical correlation effects in bulk gold: Role of spin–orbit coupling

2019 ◽  
Vol 18 ◽  
pp. e00360
Author(s):  
H.A. Alluhaybi ◽  
S.K. Ghoshal ◽  
B.O. Alsobhi ◽  
W.N. Wan Shamsuri
Keyword(s):  
Orbit Coupling ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Correlation Effects ◽  
Optical Correlation ◽  
Bulk Gold

Response to “Comment on ‘The role of Bi3+ ions in magneto-optic Ce and Bi comodified epitaxial iron garnet films’ ” [Appl. Phys. Lett. 99, 126101 (2011)]

2011 ◽  
Vol 99 (12) ◽  
pp. 126102
Author(s):  
Jae-Yeol Hwang ◽  
Marcello Ferrera ◽  
Luca Razzari ◽  
Alain Pignolet ◽  
Roberto Morandotti
Keyword(s):  
Garnet Films ◽  
Iron Garnet ◽  
Magneto Optic

The role of vacancies in the magnetic and magneto‐optic properties of Tb‐doped EuO and EuS films

1993 ◽  
Vol 73 (10) ◽  
pp. 6109-6111 ◽  
Author(s):  
R. J. Gambino ◽  
R. R. Ruf ◽  
P. Fumagalli
Keyword(s):  
Magneto Optic

scholarly journals Correlation effects in the ground state of Ni-(Co)-Mn-Sn Heusler compounds

MRS Advances ◽  
2019 ◽  
Vol 4 (08) ◽  
pp. 441-446 ◽  
Author(s):  
Bernardo Barbiellini ◽  
Aki Pulkkinen ◽  
Johannes Nokelainen ◽  
Vasiliy Buchelnikov ◽  
Vladimir Sokolovskiy ◽  
...  
Keyword(s):  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Equilibrium Structure ◽  
Phase Correlation ◽  
Magnetic Interactions ◽  
Magnetic Impurities ◽  
Correlation Effects ◽  
Generalized Gradient ◽  
Co Doping

AbstractWe present density functional theory calculations to study the interplay between magnetic and structural properties in Ni-Co-Mn-Sn. The relative stability of austenite (cubic) and martensite (tetragonal) phases depends critically on the magnetic interactions between Mn atoms. While the standard generalized gradient approximation (GGA) stabilizes the latter phase, correlation effects beyond GGA tend to suppress this effect. Mn atoms treated as magnetic impurities can explain our results, where a delicate balance between magnetic interactions mediated by Ni d and Sn p orbitals determines the equilibrium structure of the crystal. Finally, we discuss the role of Co doping in stabilizing ferromagnetic austenite phases.

Orbital selectivity in the normal state of KFe(2)Se(2) superconductor

2021 ◽  
Author(s):  
Luis Craco ◽  
Stefano Leoni
Keyword(s):  
Normal State ◽  
Density Functional ◽  
Mean Field Theory ◽  
Mean Field ◽  
Dynamical Mean Field Theory ◽  
Electronic Excitations ◽  
Correlation Effects ◽  
Microscopic Description ◽  
Iron Selenide

Abstract Using density functional dynamical mean-field theory, we show how correlation effects lead to pseudogap and Kondo-quasiparticle features in the electronic structure of pure and doped KFe2Se2 superconductor. Therein, correlation- and doping-induced orbital differentiation are linked to the emergence of an incoherent-coherent crossover in the normal state of KFe2Se2 superconductor. This crossover explains the puzzling temperature and doping dependent evolution of resistivity and Hall coefficient, seen in experiments of alkali-metal intercalated iron-selenide superconductors. Our microscopic description emphasises the role of incoherent and coherent electronic excitations towards unconventional transport responses of strange, bad-metals.

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