scholarly journals Tunable spin transport in CrAs: Role of correlation effects

2005 ◽  
Vol 71 (8) ◽  
Author(s):  
L. Chioncel ◽  
M. I. Katsnelson ◽  
G. A. de Wijs ◽  
R. A. de Groot ◽  
A. I. Lichtenstein
Keyword(s):  
Spin Transport ◽  
Correlation Effects

scholarly journals Role of NiO in the nonlocal spin transport through thin NiO films on Y3Fe5O12

2021 ◽  
Vol 103 (14) ◽  
Author(s):  
Geert R. Hoogeboom ◽  
Geert-Jan N. Sint Nicolaas ◽  
Andreas Alexander ◽  
Olga Kuschel ◽  
Joachim Wollschläger ◽  
...  
Keyword(s):  
Spin Transport ◽  
Nio Films

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

scholarly journals The role of heavy metal ions on spin transport in organic semiconductors

2015 ◽  
Vol 17 (1) ◽  
pp. 013004 ◽  
Author(s):  
B B Chen ◽  
S Wang ◽  
S W Jiang ◽  
Z G Yu ◽  
X G Wan ◽  
...  
Keyword(s):  
Heavy Metal ◽  
Metal Ions ◽  
Organic Semiconductors ◽  
Heavy Metal Ions ◽  
Spin Transport

scholarly journals Role of Majorana fermions in spin transport of anisotropic Kitaev model

2021 ◽  
Vol 104 (12) ◽  
Author(s):  
Hirokazu Taguchi ◽  
Yuta Murakami ◽  
Akihisa Koga ◽  
Joji Nasu
Keyword(s):  
Spin Transport ◽  
Majorana Fermions ◽  
Kitaev Model

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.

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