Effect of pressure and Hubbard potential on the electronic and magnetic properties of thorium monopnictides ThPn (Pn = N, P, As, Sb, Bi) in respect of crystal field splitting, charge transfer and spin flipping of magnetic moments

2019 ◽  
Vol 21 ◽  
pp. e00403
Author(s):  
Muhammad Siddique ◽  
Amin Ur Rahman ◽  
Azmat Iqbal ◽  
Sikander Azam
Keyword(s):  
Magnetic Properties ◽  
Charge Transfer ◽  
Crystal Field ◽  
Magnetic Moments ◽  
Crystal Field Splitting ◽  
Field Splitting ◽  
Effect Of Pressure ◽  
Electronic And Magnetic Properties

Investigation of the multiplet structures and crystal field effects of a TiO6 3d 1 cluster based on configuration interaction calculations

2017 ◽  
Vol 50 (2) ◽  
pp. 576-584 ◽  
Author(s):  
Meng Wu ◽  
Jin-Cheng Zheng ◽  
Hui-Qiong Wang
Keyword(s):  
Charge Transfer ◽  
Crystal Field ◽  
Configuration Interaction ◽  
Local Density ◽  
Orbit Coupling ◽  
Crystal Field Splitting ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Transfer Energy ◽  
Field Splitting

Configuration interaction cluster calculation can effectively reproduce the experimentally measured Ti L 23-edge absorption spectrum for the TiO6 cluster LaTiO3. A further investigation of the hybridization strength and charge-transfer energy effects on the multiplet structures suggests that LaTiO3 should be classified as an intermediate state between the charge-transfer and Mott–Hubbard regimes. Detailed temperature-dependent simulations of absorption spectra support the lifting of Ti t 2g orbital degeneracy and crystal field splitting. The spin–orbit coupling scenario is ruled out, even though 3d spin–orbit coupling can reproduce the experimental spectrum without including temperature. A combined polarization- and crystal-field-splitting-dependent analysis indicates asymmetric ΔCF–orbital interactions for the TiO6 cluster [Ti3+:3d 1(t 2g 1)], different from the orbital–lattice interactions reported for the NiO6 cluster [Ni3+:3d 7(t 2g 6 eg 1)]. The orbital polarization is defined in terms of the normalized electron occupancies in orbitals with xy and xz(yz) symmetries, and nearly complete orbital polarization (more than 75%) is observed, indicating strongly reduced orbital fluctuations due to the correlation effects. This is consistent with the density of states for titanates based on local density approximation plus dynamical mean-field theory calculations.

Effect of pressure on crystal field splitting in CeP

1994 ◽  
Vol 199-200 ◽  
pp. 551-553 ◽  
Author(s):  
T. Naka ◽  
T. Matsumoto ◽  
Y. Okayama ◽  
N. Môri ◽  
Y. Haga ◽  
...  
Keyword(s):  
Crystal Field ◽  
Crystal Field Splitting ◽  
Field Splitting ◽  
Effect Of Pressure

scholarly journals Magnetic properties and crystal field splitting of the rare-earth pyrochlore Er2Ir2O7

2020 ◽  
Vol 102 (5) ◽  
Author(s):  
Kristina Vlášková ◽  
Petr Proschek ◽  
Martin Diviš ◽  
Duc Le ◽  
Ross Harvey Colman ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Rare Earth ◽  
Crystal Field ◽  
Crystal Field Splitting ◽  
Field Splitting ◽  
The Rare Earth

N-Substituted salicylaldimine complexes of chromium(III)

1968 ◽  
Vol 21 (2) ◽  
pp. 369 ◽  
Author(s):  
MJ O'Conner ◽  
BO West
Keyword(s):  
Crystal Field ◽  
Room Temperature ◽  
Magnetic Moments ◽  
Crystal Field Splitting ◽  
Tridentate Ligand ◽  
Primary Amines ◽  
Cationic Complex ◽  
Field Splitting

Tris(salicylaldehydato)chromium(111) reacts readily with primary amines or ammonia to give complexes of the form Cr(sal-NR)3 where R = n-C3H9, i-C4H9, p-C6H4CH3, p-C6H4Br. The complexes are monomeric in benzene, and have magnetic moments in the range 3.77-3.81 B.M. at room temperature. Crystal field splitting energies have been obtained for the complexes from their spectra. Ethylenediamine reacts with the salicylaldehyde complex to give a cationic complex containing the tridentate ligand -0-C6H4-CH=NCH2CH2-NH2.

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