Local density of states study of a spin-orbit-coupling induced Mott insulatorSr2IrO4

AbstractThe electronic properties of bulk fcc americium and the (111) surface have been investigated with the full-potential linearized augmented plane wave (FP-LAPW) method as implemented in the WIEN2K suite of programs The study is carried out for the anti-ferromagnetic ground state of Am at different levels of theory: (1) scalar-relativity vs. full-relativity; (2) local-density approximation (LDA) vs. generalized-gradient approximation (GGA). Our results indicate that spin orbit coupling plays an important role in determining the electronic properties of both bulk fcc americium and the (111) surface. In general, LDA is found to give a higher total energy compared to GGA results. The spin orbit coupling shows a similar effect on the surface calculations regardless of the model, GGA versus LDA. The 5f localized-delocalized transition of americium is employed to explain our results. In addition, the quantum size effects in the surface energies and the work functions of fcc (111) americium ultra thin films (UTF) are also examined.

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Edge states, spin transport, and impurity-induced local density of states in spin-orbit coupled graphene

Physical Review B ◽

10.1103/physrevb.93.035431 ◽

2016 ◽

Vol 93 (3) ◽

Cited By ~ 3

Author(s):

Ranjani Seshadri ◽

K. Sengupta ◽

Diptiman Sen

Keyword(s):

Density Of States ◽

Spin Transport ◽

Local Density ◽

Spin Orbit ◽

Edge States ◽

Local Density Of States

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

Journal of Applied Crystallography ◽

10.1107/s160057671700334x ◽

2017 ◽

Vol 50 (2) ◽

pp. 576-584 ◽

Cited By ~ 4

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.

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