Antiferromagnetic and structural transitions in the superoxide KO2 from first principles: A 2p-electron system with spin-orbital-lattice coupling

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

Correlated Electronic Structures and the Phase Diagram of Hydrocarbon-based Superconductors

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.X11910sciescopu

Observation of a kink during the formation of the Kondo resonance band in a heavy-fermion system

We have shown that the kink behavior in the spectral function of a heavy fermion can appear during the formation of the Kondo resonance (KR) band and the hybridization gap. We have investigated the heavy fermion compound CeCoGe2, using a combined approach of the density functional theory and the dynamical mean field theory. Low temperature T spectral functions show dispersive KR states, similarly to the recent experimental observation. During the evolution from the non-f 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 non-f spectral function near the Fermi level E-F. The observation of kink is clearly in correspondence with the multiple temperature scales of the formation of the KR band.X1186sciescopu

Correlated normal state fermiology and topological superconductivity in UTe2

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 Informatio

Temperature-dependent Fermi surface evolution in heavy fermion CeIrIn5

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

Potential of IGCC slag as an alkali activated material

Integrated gasification combined cycle (IGCC) is a next generation energy production technology that converts coal into syngas with enhanced power generation efficiency and environmental performance. IGCC produces coal gasification slag as the solid by-product. Recycling of IGCC slag is still in the early stages, but the recycling process has been around the cement and concrete industry. We calculated the reactive Si/Al ratio of IGCC slag which is generated from a pilot plant in South Korea, and evaluated the potential of it as an alkali-activated material. Samples which were activated with the combined activator of sodium silicate solution and caustic soda had an average compressive strength of 4.5 MPa, showing swelling on the top free surface. Expansion of the alkali-activated slag was possibly caused by free CaO and MgO in the slag. While the samples that were activated with the combined activator of sodium aluminate and caustic soda had an average compressive strength of 10 MPa. Hydroxy sodalite and C3AH6 were found to be the new crystalline phases. IGCC slag can be used as an alkali-activated material, but the strength performance should be improved with proper mix design approach which can alleviate the expansion issue at the same time. Acknowledgement This study was supported by Korea Western Power Co., Ltd. in South Korea

Topological acoustic triple point

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 figure