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Electronic structure of Na, K, Si, and LiF from self-consistent solution of Hedin's equations including vertex corrections
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Electronic structure and direct observation of ferrimagnetism in multiferroic hexagonal YbFeO 3
Here, the magnetic interactions between rare-earth and Fe ions in hexagonal rare-earth ferrites (h–RFeO 3 ), may amplify the weak ferromagnetic moment on Fe, making these materials more appealing as multiferroics. To elucidate the interaction strength between the rare-earth and Fe ions as well as the magnetic moment of the rare-earth ions, element-specific magnetic characterization is needed. Using x-ray magnetic circular dichroism, we have studied the ferrimagnetism in h–YbFeO 3 by measuring the magnetization of Fe and Yb separately. The results directly show antialignment of magnetization of Yb and Fe ions in h–YbFeO 3 at low temperature, with an exchange field on Yb of about 17 kOe. The magnetic moment of Yb is about 1.6μ B at low temperature, significantly reduced compared with the 4.5μ B moment of a free Yb 3+ . In addition, the saturation magnetization of Fe in h–YbFeO 3 has a sizable enhancement compared with that in h–LuFeO 3 . These findings directly demonstrate that ferrimagnetic order exists in h–YbFeO 3 ; they also account for the enhancement of magnetization and the reduction of coercivity in h–YbFeO 3 compared with those in h–LuFeO 3 at low temperature, suggesting an important role for the rare-earth ions in tuning the multiferroic properties of h–RFeO 3 .
Valence band inversion and spin-orbit effects in the electronic structure of monolayer GaSe
Two-dimensional monochalcogenides (MX) have been identified as a unique and promising class of layered materials in recent years. The valence band of single-layer MX, as predicted by theory, is inverted into a bow-shaped (often referred to as an inverted sombrero) and relatively flat dispersion, which is expected to give rise to strongly correlated effects. The inversion leads to an indirect band gap, which is consistent with photoluminescence (PL) experiments, but PL provides no direct evidence of the band inversion in the valence band. Here we demonstrate for a hexagonal MX crystal, gallium selenide (GaSe), using a combination of angle-resolved photoemission spectroscopy (ARPES) and density functional theory (DFT), that the valence band of monolayer (ML) GaSe exhibits a robust inversion of the valence dispersion at the Γ point forming a bow-shaped dispersion with a depth of 120 ± 10 meV between the double valence band maximum along the ΓK direction. We also demonstrate that the deeper-lying bands detected in the ARPES spectrum are consistent with DFT calculations only if spin-orbit coupling is considered. The presented ARPES evidence that spin-orbit coupling leads to the splitting of two fourfold-degenerate states into four Kramers doublets is of significance for PL measurements, as the change in energy of the second highest valence state at the Γ point has a measurable effect on the PL energies in high-energy luminescence. Here, e predict the optical absorption coefficients for the principal transitions in ML GaSe using a four-band k∙p model parametrized from first-principles theory with spin-orbit effects considered.
Fe-incorporated Ti O 2 nanotube arrays: Electronic structure and magnetic response
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Electronic structure, stacking energy, partial charge, and hydrogen bonding in four periodic B-DNA models
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Sliced Basis Density Matrix Renormalization Group for Electronic Structure
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Electronic structure and magnetism in the layered triangular lattice compound CeAuAl 4 Ge 2
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Electronic structure of exfoliated and epitaxial hexagonal boron nitride
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