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Topological crystalline insulators (TCIs) can host anomalous surface states which inherits the characteristics of crystalline symmetry that protects the bulk topology. Especially, the diversity of magnetic crystalline symmetries indicates the potential for novel magnetic TCIs with distinct surface characteristics. Here, we propose a topological magnetic Dirac insulator (TMDI), whose two-dimensional surface hosts fourfold-degenerate Dirac fermions protected by either the $p'_c4mm$ or $p4'g'm$ magnetic wallpaper group. The bulk topology of TMDIs is protected by diagonal mirror symmetries, which give chiral dispersion of surface Dirac fermions and mirror-protected hinge modes. We propose candidate materials for TMDIs including Nd$_4$Te$_8$Cl$_4$O$_{20}$ and DyB$_4$ based on first-principles calculations, and construct a general scheme for searching TMDIs using the space group of paramagnetic parent states. Our theoretical discovery of TMDIs will facilitate future research on magnetic TCIs and illustrate a distinct way to achieve anomalous surface states in magnetic crystals., Comment: 10+36 pages, 4+23 figures, published version

UTe2 is a promising candidate for spin-triplet superconductors, in which a paramagnetic normal state becomes superconducting due to spin fluctuations. The subsequent discovery of various unusual superconducting properties has promoted the use of UTe2 as an exciting playground to study unconventional superconductivity, but fathoming the normal state fermiology and its influence on the superconductivity still requires further investigation. Here, we theoretically show that electron correlation induces a dramatic change in the normal state fermiology with an emergent correlated Fermi surface (FS) driven by Kondo resonance at low temperatures. This emergent correlated FS can account for various unconventional superconducting properties in a unified way. In particular, the geometry of the correlated FS can naturally host topological superconductivity in the presence of odd-parity pairings, which become the leading instability due to strong ferromagnetic spin fluctuations. Moreover, two pairs of odd-parity channels appear as accidentally degenerate solutions, which can naturally explain the multicomponent superconductivity with broken time-reversal symmetry. Interestingly, the resulting time-reversal breaking superconducting state is a Weyl superconductor in which Weyl points migrate along the correlated FS as the relative magnitude of nearly degenerate pairing solutions varies. We believe that the correlated normal state fermiology we discovered provides a unified platform to describe the unconventional superconductivity in UTe2., Comment: 13 pages, 4 figures and 1 table in the main text, and 10 figures and 1 table in the Supplementary Information

We study the dopant-induced inhomogeneity effect on the electronic properties of heavy fermionCeCoIn5using a combined approach of density functional theory (DFT) and dynamical mean-field theory (DMFT). The inhomogeneity of the hybridization between Ce-4fand conduction electrons is introduced to impose the inequivalent Ce atoms with respect to the dopant. From the DFT to the DFT+DMFT results, we demonstrate a variation of the hybridization strength depending on the hole or electron doping. A drastic asymmetric mass renormalization could be reproduced in the DFT+DMFT calculation. Finally, the calculated coherence temperature reflects the different development of the heavy quasiparticle states, depending on the dopant., Comment: 7 pages, 7 figures

Acoustic phonon in a crystalline solid is a well-known and ubiquitous example of elementary excitation with a triple degeneracy in the band structure. Because of the Nambu-Goldstone theorem, this triple degeneracy is always present in the phonon band structure. Here, we show that the triple degeneracy of acoustic phonons can be characterized by a topological charge $\mathfrak{q}$ that is a property of three-band systems with $\mathcal{PT}$ symmetry, where $\mathcal{P}$ and $\mathcal{T}$ are the inversion and the time-reversal symmetries, respectively. We therefore call triple points with nontrivial $\mathfrak{q}$ the topological acoustic triple point (TATP). The topological charge $\mathfrak{q}$ can equivalently be characterized by the skyrmion number of the longitudinal mode, or by the Euler number of the transverse modes, and this strongly constrains the nodal structure around the TATP. The TATP can also be symmetry-protected at high-symmetry momenta in the band structure of phonons and spinless electrons by the $O_h$ and the $T_h$ groups. The nontrivial wavefunction texture around the TATP can induce anomalous thermal transport in phononic systems and orbital Hall effect in electronic systems. Our theory demonstrates that the gapless points associated with the Nambu-Goldstone theorem are an avenue for discovering new classes of degeneracy points with distinct topological characteristics., Comment: 7+15 pages, 5+6 figures

A magnetic skyrmion observed experimentally in chiral magnets is a topologically protected spin texture. For their unique properties, such as high mobility under current drive, skyrmions have huge potential for applications in next-generation spintronic devices. Defects naturally occurring in magnets have profound effects on the static and dynamical properties of skyrmions. In this work, we study the effect of an atomic defect on a skyrmion using the first-principles calculations within the density functional theory, taking MnSi as an example. By substituting one site of Mn or Si with different elements, we can tune the pinning energy. The effects of pinning by an atomic defect can be understood qualitatively within a phenomenological model., Comment: 6 pages, 7 figures

We have investigated temperature-dependent behaviors of electronic structure and resistivity in a mixed-valent golden phase of SmS, based on the dynamical mean-field theory band structure calculations. Upon cooling, the coherent Sm 4$f$ bands are formed to produce the hybridization induced pseudogap near the Fermi level, and accordingly the topology of Fermi surface is changed to exhibit a Lifshitz-like transition. The surface states emerging in the bulk gap region are found to be not topologically protected states but just typical Rashba spin-polarized states, indicating that SmS is not a topological Kondo semimetal. From the analysis of anomalous resistivity behavior in SmS, we have identified universal energy scales, which characterize the Kondo/mixed-valent semimetallic systems., Comment: 5 + 5 pages, 3 + 4 figures

We have investigated the surface states of a potential mixed-valent topological insulator SmB$_6$ based on the first principles density functional theory slab band structure analysis. We have found that metallic surface states are formed in the bulk band gap region, providing evidence for the topological insulating nature of SmB$_6$. The obtained surface in-gap states are quite different from those in existing reports in that they are formed differently depending on the Sm or B$_6$ surface termination, and are composed of mainly Sm $4f$ state indicating the essentiality of including $f$ electrons in describing the surface states. We have obtained the spin chiral structures of the Fermi surfaces, which are also in accordance with the topological insulating nature of SmB$_6$.

The temperature ($T$) dependence of the optical conductivity spectra $\sigma(\omega)$ of a single crystal SrRuO$_3$ thin film is studied over a $T$ range from 5 to 450 K. We observed significant $T$ dependence of the spectral weights of the charge transfer and interband $d$-$d$ transitions across the ferromagnetic Curie temperature ($T_c$ ~ 150 K). Such $T$ dependence was attributed to the increase in the Ru spin moment, which is consistent with the results of density functional theory calculations. $T$ scans of $\sigma(\Omega, T)$ at fixed frequencies $\Omega$ reveal a clear $T^2$ dependence below $T_c$, demonstrating that the Stoner mechanism is involved in the evolution of the electronic structure. In addition, $\sigma(\Omega, T)$ continues to evolve at temperatures above $T_c$, indicating that the local spin moment persists in the paramagnetic state. This suggests that SrRuO$_3$ is an intriguing oxide system with itinerant ferromagnetism.

We have investigated correlated electronic structures and the phase diagram of electron-doped hydrocarbon molecular solids, based on the dynamical mean-field theory. We have found that the ground state of hydrocarbon-based superconductors such as electron-doped picene and coronene is a multi-band Fermi liquid, while that of non-superconducting electron-doped pentacene is a single-band Fermi liquid in the proximity of the metal-insulator transition. The size of the molecular orbital energy level splitting plays a key role in producing the superconductivity of electron-doped hydrocarbon solids. The multi-band nature of hydrocarbon solids would boost the superconductivity through the enhanced density of states at the Fermi level., Comment: 5 pages, 5 figures

We have investigated the formation of the Kondo resonance (KR) band and the hybridization gap (HG) in the heavy fermion compound CeCoGe2, using a combined approach of the density functional theory (DFT) and the dynamical mean field theory (DMFT). Low temperature (T) spec-tral functions show dispersive KR states, similarly to the recent experimental observation. During the evolution from the nonf conduction band state at high T to the dispersive KR band state at low T, which have topologically different band shapes, we have found the existence of kinks in the spectral function near EF . The observation of kink is clearly in correspondence with the multiple temperature scale of the formation of the KR band. We suggest that the detailed analysis on the abrupt change of electron velocity and the scattering rate near the Fermi level will provide crucial information for the heavy fermion system., Comment: 5 pages, 4 figures, Supplementary movie 1 is provided on the webpage(http://db.tt/fB4HQEJi)

In Cerium-based heavy electron materials, the 4f electron's magnetic moments bind to the itinerant quasiparticles to form composite heavy quasiparticles at low temperature. The volume of the Fermi surfacein the Brillouin zone incorporates the moments to produce a "large FS" due to the Luttinger theorem. When the 4f electrons are localized free moments, a "small FS" is induced since it contains only broad bands of conduction spd electrons. We have addressed theoretically the evolution of the heavy fermion FS as a function of temperature, using a first principles dynamical mean-field theory (DMFT) approach combined with density functional theory (DFT+DMFT). We focus on the archetypical heavy electrons in CeIrIn5, which is believed to be near a quantum critical point. Upon cooling, both the quantum oscillation frequencies and cyclotron masses show logarithmic scaling behavior (~ ln(T_0/T)) with different characteristic temperatures T_0 = 130 and 50 K, respectively. The resistivity coherence peak observed at T ~ 50 K is the result of the competition between the binding of incoherent 4f electrons to the spd conduction electrons at Fermi level and the formation of coherent 4f electrons., Comment: 5 pages main article,3 figures for the main article, 2 page Supplementary information, 2 figures for the Supplementary information. Supplementary movie 1 and 2 are provided on the webpage(http://www-ph.postech.ac.kr/~win/supple.html)

KO2 exhibits concomitant antiferromagnetic (AFM) and structural transitions, both of which originate from the open-shell 2p electrons of O$_{2}^{-}$ molecules. The structural transition is accompanied by the coherent tilting of O$_{2}^{-}$ molecular axes. The interplay among the spin-orbital-lattice degrees of freedom in KO2 is investigated by employing the first-principles electronic structure theory and the kinetic-exchange interaction scheme. We have shown that the insulating nature of the high symmetry phase of KO2 at high temperature (T) arises from the combined effect of the spin-orbit coupling and the strong Coulomb correlation of O 2p electrons. In contrast, for the low symmetry phase of KO2 at low T with the tilted O$_{2}^{-}$ molecular axes, the band gap and the orbital ordering are driven by the combined effects of the crystal-field and the strong Coulomb correlation. We have verified that the emergence of the O 2p ferro-orbital ordering is essential to achieve the observed AFM structure for KO2.