Relative importance of crystal field versus bandwidth to the high pressure spin transition in transition metal monoxides

The crystal field splitting and d bandwidth of the 3d transition metal monoxides MnO, FeO, CoO and NiO are analyzed as a function of pressure within density functional theory. In all four cases the 3d bandwidth is significantly larger than the crystal field splitting over a wide range of compressions. The bandwidth actually increases more as pressure is increased than the crystal field splitting. Therefore the role of increasing bandwidth must be considered in any explanation of a possible spin collapse that these materials may exhibit under pressure.Comment: 7 pages, 4 figure

Instanton picture of the spin tunneling in the Lipkin model

A consistent theory of the ground state energy and its splitting due to the process of tunneling for the Lipkin model is presented. For the functional integral in terms of the spin coherent states for the partition function of the model we accurately calculate the trivial and the instanton saddle point contributions. We show that such calculation has to be perfomed very accurately taking into account the discrete nature of the functional integral. Such accurate consideration leads to finite corrections to a naive continous consideration. We present comparison with numerical calculation of the ground state energy and the tunneling splitting and with the results obtained by the quasiclassical method and get excellent agreement.Comment: REVTEX, 32 pages, 3 figure

Many-body effects on the Rashba-type spin splitting in bulk bismuth tellurohalides

We report on many-body corrections to one-electron energy spectra of bulk bismuth tellurohalides---materials that exhibit a giant Rashba-type spin splitting of the band-gap edge states. We show that the corrections obtained in the one-shot $GW$ approximation noticeably modify the spin-orbit-induced spin splitting evaluated within density functional theory. We demonstrate that taking into account many-body effects is crucial to interpret the available experimental data.Comment: 6 pages, 1 figur

Giant Spin-Orbit-Induced Spin Splitting in Bi Chains on GaAs(110)

The search for one-dimensional electron systems with a giant Rashba-type spin splitting is of importance for the application of spin transport. Here we report, based on a first-principles density-functional-theory calculation, that Bi zigzag chains formed on a heterogeneous GaAs(110) surface have a giant spin splitting of surface states. This giant spin splitting is revealed to originate from spin-orbit coupling (SOC) and electric dipole interaction that are significantly enhanced by (i) the asymmetric surface charge distribution due to the strong SOC-induced hybridization of the Bi px , py , and pz orbitals and (ii) the large out-of-plane and in-plane potential gradients generated by two geometrically and electronically inequivalent Bi atoms bonding to Ga and As atoms. The results demonstrate an important implication of the in-plane and out-of-plane asymmetry of the Bi/GaAs(110) interface system in producing the giant spin splitting with the in-plane and out-of-plane spin components.Comment: 13 pages, 4 figure

Spin Polarization via Electron Tunneling through an Indirect-Gap Semiconductor Barrier

We study the spin dependent tunneling of electrons through a zinc-blende semiconductor with the indirect X (or D) minimum serving as the tunneling barrier. The basic difference between tunneling through the G vs. the X barrier is the linear-k spin-orbit splitting of the two spin bands at the X point, as opposed to the k3 Dresselhaus splitting at the G point. The linear coefficient of the spin splitting b at the X point is computed for several semiconductors using density-functional theory and the transport characteristics are calculated using the barrier tunneling model. We show that both the transmission coefficient as well as the spin polarization can be large, suggesting the potential application of these materials as spin filters.Comment: 9 page

Rashba split surface states in BiTeBr

Within density functional theory, we study bulk band structure and surface states of BiTeBr. We consider both ordered and disordered phases which differ in atomic order in the Te-Br sublattice. On the basis of relativistic ab-initio calculations, we show that the ordered BiTeBr is energetically preferable as compared with the disordered one. We demonstrate that both Te- and Br-terminated surfaces of the ordered BiTeBr hold surface states with a giant spin-orbit splitting. The Te-terminated surface-state spin splitting has the Rashba-type behavior with the coupling parameter \alpha_R ~ 2 eV\AA.Comment: 8 pages, 7 figure