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Register a new userSemi-Dirac and Weyl Fermions in Transition Metal Oxides
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We show that a class of compounds with $I$4/$mcm$ crystalline symmetry hosts three-dimensional semi-Dirac fermions. Unlike the known two-dimensional semi-Dirac points, the degeneracy of these three-dimensional semi-Dirac points is not lifted by spin-orbit coupling due to the protection by a nonsymmorphic symmetry -- screw rotation in the $a-b$ plane and a translation along the $c$ axis. This crystalline symmetry is found in tetragonal perovskite oxides, realizable in thin films by epitaxial strain that results in a$^0$a$^0$c$^-$-type octahedral rotation. Interestingly, with broken time-reversal symmetry, two pairs of Weyl points emerge from the semi-Dirac points within the Brillouin zone, and an additional lattice distortion leads to enhanced intrinsic anomalous Hall effect. We discuss possible fingerprints of this symmetry-protected band topology in electronic transport experiments.
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Relativistic massless Dirac fermions can be probed with high-energy physics experiments, but appear also as low-energy quasi-particle excitations in electronic band structures. In condensed matter systems, their massless nature can be protected by crystal symmetries. Classification of such symmetry-protected relativistic band degeneracies has been fruitful, although many of the predicted quasi-particles still await their experimental discovery. Here we reveal, using angle-resolved photoemission spectroscopy, the existence of two-dimensional type-II Dirac fermions in the high-temperature superconductor La$_{1.77}$Sr$_{0.23}$CuO$_4$. The Dirac point, constituting the crossing of $d_{x^2-y^2}$ and $d_{z^2}$ bands, is found approximately one electronvolt below the Fermi level ($E_mathrm{F}$) and is protected by mirror symmetry. If spin-orbit coupling is considered, the Dirac point degeneracy is lifted and the bands acquire a topologically non-trivial character. In certain nickelate systems, band structure calculations suggest that the same type-II Dirac fermions can be realised near $E_mathrm{F}$.
Magnetism of transition metal (TM) oxides is usually described in terms of the Heisenberg model, with orientation-independent interactions between the spins. However, the applicability of such a model is not fully justified for TM oxides because spin polarization of oxygen is usually ignored. In the conventional model based on the Anderson principle, oxygen effects are considered as a property of the TM ion and only TM interactions are relevant. Here, we perform a systematic comparison between two approaches for spin polarization on oxygen in typical TM oxides. To this end, we calculate the exchange interactions in NiO, MnO, and hematite (Fe2O3) for different magnetic configurations using the magnetic force theorem. We consider the full spin Hamiltonian including oxygen sites, and also derive an effective model where the spin polarization on oxygen renormalizes the exchange interactions between TM sites. Surprisingly, the exchange interactions in NiO depend on the magnetic state if spin polarization on oxygen is neglected, resulting in non-Heisenberg behavior. In contrast, the inclusion of spin polarization in NiO makes the Heisenberg model more applicable. Just the opposite, MnO behaves as a Heisenberg magnet when oxygen spin polarization is neglected, but shows strong non-Heisenberg effects when spin polarization on oxygen is included. In hematite, both models result in non-Heisenberg behavior. General applicability of the magnetic force theorem as well as the Heisenberg model to TM oxides is discussed.
We present the first dynamical implementation of the combined GW and dynamical mean field scheme (GW+DMFT) for first principles calculations of the electronic properties of correlated materials. The application to the ternary transition metal oxide SrVO3 demonstrates that this schemes inherits the virtues of its two parent theories: a good description of the local low energy correlation physics encoded in a renormalized quasi-particle band structure, spectral weight transfer to Hubbard bands, and the physics of screening driven by long-range Coulomb interactions. Our data is in good agreement with available photoemission and inverse photoemission spectra; our analysis leads to a reinterpretation of the commonly accepted three-peak structure as originating from orbital effects rather than from the electron addition peak within the t2g manifold.
We have performed systematic tight-binding (TB) analyses of the angle-resolved photoemission spectroscopy (ARPES) spectra of transition-metal (TM) oxides A$M$O$_3$ ($M=$ Ti, V, Mn, and Fe) with the perovskite-type structure and compared the obtained parameters with those obtained from configuration-interaction (CI) cluster-model analyses of photoemission spectra. The values of $epsilon_d-epsilon_p$ from ARPES are found to be similar to the charge-transfer energy $Delta$ from O $2p$ orbitals to empty TM 3d orbitals and much larger than $Delta-U/2$ ($U$: on-site Coulomb energy) expected for Mott-Hubbard-type compounds including SrVO$_3$. $epsilon_d-epsilon_p$ values from {it ab initio} band-structure calculations show similar behaviors to those from ARPES. The values of the $p-d$ transfer integrals to describe the global electronic structure are found to be similar in all the estimates, whereas additional narrowing beyond the TB description occurs in the ARPES spectra of the $d$ band.
Energy transfer from electrons to phonons is an important consideration in any Weyl or Dirac semimetal based application. In this work, we analytically calculate the cooling power of acoustic phonons, i.e. the energy relaxation rate of electrons which are interacting with acoustic phonons, for Weyl and Dirac semimetals in a variety of different situations. For cold Weyl or Dirac semimetals with the Fermi energy at the nodal points, we find the electronic temperature, $T_e$, decays in time as a power law. In the heavily doped regime, $T_e$ decays linearly in time far away from equilibrium. In a heavily doped system with short-range disorder we predict the cooling power of acoustic phonons is drastically increased because of an enhanced energy transfer between electrons and phonons. When an external magnetic field is applied to an undoped system, the cooling power is linear in magnetic field strength and $T_e$ has square root decay in time, independent of magnetic field strength over a range of values.
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