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Register a new userThe effect of the spin-orbit interaction on the band gap of half-metals
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The spin-orbit interaction can cause a nonvanishing density of states (DOS) within the minority-spin band gap of half-metals around the Fermi level. We examine the magnitude of the effect in Heusler alloys, zinc-blende half metals and diluted magnetic semiconductors, using first-principles calculations. We find that the ratio of spin-down to spin-up DOS at the Fermi level can range from below 1% (e.g. 0.5% for NiMnSb) over several percents (4.2% for (Ga,Mn)As) to 13% for MnBi.
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In recent years, there has been increasing interest in the specific heat $C$ of insulators and semiconductors because of the availability of samples with different isotopic masses and the possibility of performing textit{ab initio} calculations of its temperature dependence $C(T)$ using as a starting point the electronic band structure. Most of the crystals investigated are elemental (e.g., germanium) or binary (e.g., gallium nitride) semiconductors. The initial electronic calculations were performed in the local density approximation and did not include spin-orbit interaction. Agreement between experimental and calculated results was usually found to be good, except for crystals containing heavy atoms (e.g., PbS) for which discrepancies of the order of 20% existed at the low temperature maximum found for $C/T^3$. It has been conjectured that this discrepancies result from the neglect of spin-orbit interaction which is large for heavy atoms ($Delta_0sim$1.3eV for the $p$ valence electrons of atomic lead). Here we discuss measurements and textit{ab initio} calculations of $C(T)$ for crystalline bismuth ($Delta_0sim$1.7 eV), strictly speaking a semimetal but in the temperature region accessible to us ($T >$ 2K) acting as a semiconductor. We extend experimental data available in the literature and notice that the textit{ab initio} calculations without spin-orbit interaction exhibit a maximum at $sim$8K, about 20% lower than the measured one. Inclusion of spin-orbit interaction decreases the discrepancy markedly: The maximum of $C(T)$ is now only 7% larger than the measured one. Exact agreement is obtained if the spin-orbit hamiltonian is reduced by a factor of $sim$0.8.
Understanding the nature of the interaction at the graphene/metal interfaces is the basis for graphene-based electron- and spin-transport devices. Here we investigate the hybridization between graphene- and metal-derived electronic states by studying the changes induced through intercalation of a pseudomorphic monolayer of Cu in between graphene and Ir(111), using scanning tunnelling microscopy and photoelectron spectroscopy in combination with density functional theory calculations. We observe the modifications in the band structure by the intercalation process and its concomitant changes in the charge distribution at the interface. Through a state-selective analysis of band hybridization, we are able to determine their contributions to the valence band of graphene giving rise to the gap opening. Our methodology reveals the mechanisms that are responsible for the modification of the electronic structure of graphene at the Dirac point, and permits to predict the electronic structure of other graphene-metal interfaces.
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The electronic structure of $p$-type doped BiTe is studied by angle resolved photoemission spectroscopy (ARPES) to experimentally confirm the mechanism responsible for the high thermoelectric figure of merit. Our ARPES study shows that the band edges are located off the $Gamma$-Z line in the Brillouin zone, which provides direct observation that the spin-orbit interaction is a key factor to understand the electronic structure and the corresponding thermoelectric properties of BiTe. Successive time dependent ARPES measurement also reveals that the electron-like bands crossing E$_F$ near the $underline{Gamma}$ point are formed in an hour after cleaving the crystals. We interpret these as surface states induced by surface band bending, possibly due to quintuple inter-layer distance change of BiTe.
In this work, we performed extensive first-principles simulations of high-harmonic generation in the topological Diract semimetal Na3Bi using a time-dependent density functional theory framework, focusing on the effect of spin-orbit coupling (SOC) on the harmonic response. We also derived a general analytical model describing the microscopic mechanism of strong-field dynamics in presence of spin-orbit coupling, starting from a locally U(1)xSU(2) gauge-invariant Hamiltonian. Our results reveal that SOC: (i) affects the strong-field ionization by modifying the bandstructure of Na3Bi, (ii) modifies the electron velocity, making each spin channel to react differently to the pump laser field, (iii) changes the emission timing of the emitted harmonics. Moreover, we show that the SOC affects the harmonic emission by directly coupling the charge current to the spin currents, paving the way to the high-harmonic spectroscopy of spin currents in solids.
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