arXiv subjects

J. -S. Kang

Publications and source records attributed to J. -S. Kang.

16 recordsLinked to original sources

arXiv2025

Isotope Effects and the Negative Thermal Expansion Phenomena in Ice and Water

H2O is a unique substance with exceptional thermal properties arising from the subtle interplay between its electronic, phononic, and structural degrees of freedom. Of particular interest in H2O are the negative thermal expansion (NTE) phenomena, observed in its solid phase (ice) at low temperature, and in its liquid phase (water) near the freezing temperature. Furthermore, ice and water exhibit the abnormal volume isotope effect (VIE), where volume expansions occur when replacing H with its heavier isotope, deuterium (D). In order to capture more conceptual and intuitive understanding of intriguing NTE and VIE phenomena in ice and water, we have explored isotope effects in their NTE and melting properties by employing a type of Born-Oppenheimer-approximation approach and the Lindemann criterion. Our findings demonstrate that unusual isotope effects in these phenomena stem from competition between zero-point-energy phonons, thermal phonons, and the hydrogen bonding in H2O. All these components originate from nuclear quantum mechanical (QM) processes, revealing that QM physics plays a crucial role in the seemingly classical ice/water systems.

physics.chem-ph↗

arXiv2022

Global perspectives of the bulk electronic structure of URu$_2$Si$_2$ from angle-resolved photoemission

Previous high-resolution angle-resolved photoemission (ARPES) studies of URu$_2$Si$_2$ have characterized the temperature-dependent behavior of narrow-band states close to the Fermi level ($E_\mathrm{F}$) at low photon energies near the zone center, with an emphasis on electronic reconstruction due to Brillouin zone folding. A substantial challenge to a proper description is that these states interact with other hole-band states that are generally absent from bulk-sensitive soft x-ray ARPES measurements. Here we provide a more global $k$-space context for the presence of such states and their relation to the bulk Fermi surface topology using synchrotron-based wide-angle and photon energy-dependent ARPES mapping of the electronic structure using photon energies intermediate between the low-energy regime and the high-energy soft x-ray regime. Small-spot spatial dependence, $f$-resonant photoemission, Si 2$p$ core-levels, x-ray polarization, surface-dosing modification, and theoretical surface slab calculations are employed to assist identification of bulk versus surface state character of the $E_\mathrm{F}$-crossing bands and their relation to specific U- or Si-terminations of the cleaved surface. The bulk Fermi surface topology is critically compared to density functional theory and to dynamical mean field theory calculations. In addition to clarifying some aspects of the previously measured high symmetry $Γ$, Z and X points, incommensurate 0.6a* nested Fermi-edge states located along Z-N-Z are found to be distinctly different from the density functional theory Fermi surface prediction. The temperature evolution of these states above $T_{HO}$, combined with a more detailed theoretical investigation of this region, suggests a key role of the N-point in the hidden order transition.

cond-mat.str-el↗

arXiv2019

Multiple topological Dirac cones in a mixed-valent Kondo semimetal: g-SmS

We demonstrate theoretically that the golden phase of SmS ($g$-SmS), a correlated mixed-valent system, exhibits nontrivial surface states with diverse topology. It turns out that this material is an ideal playground to investigate different band topologies in different surface terminations. We have explored surface states on three different (001), (111), and (110) surface terminations. Topological signature in the (001) surface is not apparent due to a hidden Dirac cone inside the bulk-projected bands. In contrast, the (111) surface shows a clear gapless Dirac cone in the gap region, demonstrating the unambiguous topological Kondo nature of $g$-SmS. Most interestingly, the (110) surface exhibits both topological-insulator-type and topological-crystalline-insulator (TCI)-type surface states simultaneously. Two different types of double Dirac cones, Rashba-type and TCI-type, realized on the (001) and (110) surfaces, respectively, are analyzed with the mirror eigenvalues and mirror Chern numbers obtained from the model-independent \emph{ab initio} band calculations.

cond-mat.str-el↗

arXiv2016

Soft X-ray Absorption Spectroscopy Study of Multiferroic Bi-substituted Ba(1-x)Bi(x)Ti(0.9)Fe(0.1)O(3)

The electronic structures of multiferroic oxides of Ba(1-x)Bi(x)Ti(0.9)Fe(0.1)O(3) (0 < x < 0.12) have been investigated by employing photoemission spectroscopy and soft x-ray absorption spectroscopy (XAS). The measured Fe and Ti 2p XAS spectra show that Ti ions are in the Ti4+ states for all x and that Fe ions are Fe2+-Fe3+ mixed-valent for x > 0. The valence states of Fe ions are found to be nearly trivalent for x=0, and decreases with increasing x from being nearly trivalent (v(Fe)~ 3) for x=0 to v(Fe)~ 2.6 for x=0.12. The valence states of both Ti and Ba ions do not change for all x < 0.12. Based on the obtained valence states of Fe ions, the electronic and magnetic properties of Ba(1-x)Bi(x)Ti(0.9)Fe(0.1)O(3) are explored.

cond-mat.mtrl-sci↗

arXiv2016

Electronic structure of YbB$_{6}$: Is it a Topological Insulator or not?

To resolve the controversial issue of the topological nature of the electronic structure of YbB$_{6}$, we have made a combined study using density functional theory (DFT) and angle resolved photoemission spectroscopy (ARPES). Accurate determination of the low energy band topology in DFT requires the use of modified Becke-Johnson exchange potential incorporating the spin-orbit coupling and the on-site Coulomb interaction $U$ of Yb $4f$ electrons as large as 7 eV. We have double-checked the DFT result with the more precise GW band calculation. ARPES is done with the non-polar (110) surface termination to avoid band bending and quantum well confinement that have confused ARPES spectra taken on the polar (001) surface termination. Thereby we show definitively that YbB$_{6}$ has a topologically trivial B 2$p$-Yb 5$d$ semiconductor band gap, and hence is a non-Kondo non-topological insulator (TI). In agreement with theory, ARPES shows pure divalency for Yb and a $p$-$d$ band gap of 0.3 eV, which clearly rules out both of the previous scenarios of $f$-$d$ band inversion Kondo TI and $p$-$d$ band inversion non-Kondo TI. We have also examined the pressure-dependent electronic structure of YbB$_{6}$, and found that the high pressure phase is not a Kondo TI but a \emph{p}-\emph{d} overlap semimetal.

cond-mat.str-el↗

arXiv2014

Termination-dependent Surface In-gap States in a Mixed-valent Topological Insulator: SmB$_6$

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$_6$.

cond-mat.str-el↗

arXiv2014

Temperature Dependence of Linked Gap and Surface State Evolution in the Mixed Valent Topological Insulator SmB6

Taken together and viewed holistically, recent theory, low temperature (T) transport, photoelectron spectroscopy and quantum oscillation experiments have built a very strong case that the paradigmatic mixed valence insulator SmB6 is currently unique as a three-dimensional strongly correlated topological insulator (TI). As such, its many-body T-dependent bulk gap brings an extra richness to the physics beyond that of the weakly correlated TI materials. How will the robust, symmetry-protected TI surface states evolve as the gap closes with increasing T? For SmB6 exploiting this opportunity first requires resolution of other important gap-related issues, its origin, its magnitude, its T-dependence and its role in bulk transport. In this paper we report detailed T-dependent angle resolved photoemission spectroscopy (ARPES) measurements that answer all these questions in a unified way.

cond-mat.str-el↗

arXiv2013

Band symmetries of mixed-valence topological insulator: SmB6

We have investigated the band structure and the band symmetry of mixed-valence insulator SmB$_{6}$ systematically within the density functional theory (DFT). We have analyzed the symmetries and characters of Sm $4f$ and $5d$ bands near the Fermi level ($E_F$) in terms of the non-relativistic real cubic bases as well as the relativistic complex bases incorporating the spin-orbit coupling and the cubic crystal field. Further, we have found that the semi-core band located at $\sim 15$ eV below $E_F$ has the mixed parity and thereby affects the parity eigenvalues of the special ${\bf k}$-points considerably. We have discussed the possible surface states and topological class of SmB$_{6}$, based on the bulk parity tables.

cond-mat.str-el↗

arXiv2011

Fermi Surface Reconstruction in CeTe2 Induced by Charge Density Wave: ARPES Study

Electronic structures of a charge-density-wave CDW system CeTe_2-xSb_x (x=0, 0.05) have been investigated by employing angle-resolved photoemission spectroscopy (ARPES). The observed Fermi surface (FS) agrees very well with the calculated FS for the undistorted CeTe_2 both in shapes and sizes. The metallic states crossing the Fermi level(E_F) are observed in ARPES. The carriers near E_F have mainly the Te(1) 5p character, with the negligible contribution from Ce 4f states to the CDW formation. The supercell (shadow) bands and the corresponding very weak FS's are found to arise from band-folding due to the interaction with Ce-Te(2) layers. This work shows that the origin of the CDW formation in CeTe_2 is the FS nesting and that the CDW modulation vector is along Gamma-X (Q_CDW ~ X)

cond-mat.str-el↗

arXiv2004

PES and XAS Study on Electronic Structures of Multiferroic RMnO$_3$ (R=Y, Er)

Electronic structures of multiferroic RMnO$_3$ (R=Y, Er) have been investigated by employing photoemission spectroscopy (PES) and x-ray absorption spectroscopy (XAS). We have found that Mn ions in RMnO$_3$ are in the trivalent high-spin state with the total spin of S=2. The occupied Mn ($d_{xz} - d_{yz}$) states lie deep below $\rm E_F$, while the occupied Mn ($d_{xy} - d_{x^2 -y^2}$) states overlap very much with the O $2p$ states. It is observed that the PES spectral intensity of Mn 3d states is negligible above the occupied O $2p$ bands, suggesting that YMnO$_3$ is likely to be a charge-transfer insulator. The Mn $d_{3z^2 -r^2}$ state is mostly unoccupied in the ferroelectric phase of YMnO$_3$.

cond-mat.mtrl-sci↗

arXiv2003

Photoemission and x-ray absorption spectroscopy study of electron-doped colossal magnetoresistance manganite: La0.7Ce0.3MnO3 film

The electronic structure of La0.7Ce0.3MnO3 (LCeMO) thin film has been investigated using photoemission spectroscopy (PES) and x-ray absorption spectroscopy (XAS). The Ce 3d core-level PES and XAS spectra of LCeMO are very similar to those of CeO2, indicating that Ce ions are far from being trivalent. A very weak 4f resonance is observed around the Ce 4d $\to$ 4f absorption edge, suggesting that the localized Ce 4f states are almost empty in the ground state. The Mn 2p XAS spectrum reveals the existence of the Mn(2+) multiplet feature, confirming the Mn(2+)-Mn(3+) mixed-valent states of Mn ions in LCeMO. The measured Mn 3d PES/XAS spectra for LCeMO agrees reasonably well with the calculated Mn 3d PDOS using the LSDA+U method. The LSDA+U calculation predicts a half-metallic ground state for LCeMO.

cond-mat.str-el↗

arXiv2003

Electronic structures of UTSn (T=Ni, Pd) using photoemission spectroscopy

The electronic structures of the localized $5f$ systems UTSn (T=Ni, Pd) have been investigated using photoemission spectroscopy (PES). The extracted U $5f$ PES spectra of UTSn (T=Ni, Pd) exhibit a broad peak centered at $\sim 0.3$ eV below $\rm E_F$ with rather small spectral weight near $\rm E_F$ (N$_f$($\rm E_F$)). The small N$_f$($\rm E_F$) in UTSn is found to be correlated with the T $d$ PES spectra that have a very low density of states (DOS) near $\rm E_F$. The high-resolution PES spectra for UTSn provide the V-shaped reduced metallic DOS near $\rm E_F$ but do not reveal any appreciable changes in their electronic structures across the magnetic phase transitions. A possible origin for the reduced N$_f$($\rm E_F$) in UTSn is ascribed to the hybridization to the very low T $d$ DOS at $\rm E_F$. Comparison of the measured PES spectra to the LSDA+$U$ band structure calculation reveals a reasonably good agreement for UPdSn, but not so for UNiSn.

cond-mat.mtrl-sci↗

arXiv2003

Electronic structures of Zn$_{1-x}$Co$_x$O using photoemission and x-ray absorption spectroscopy

Electronic structures of Zn$_{1-x}$Co$_x$O have been investigated using photoemission spectroscopy (PES) and x-ray absorption spectroscopy (XAS). The Co 3d states are found to lie near the top of the O $2p$ valence band, with a peak around $\sim 3$ eV binding energy. The Co $2p$ XAS spectrum provides evidence that the Co ions in Zn$_{1-x}$Co$_{x}$O are in the divalent Co$^{2+}$ ($d^7$) states under the tetrahedral symmetry. Our finding indicates that the properly substituted Co ions for Zn sites will not produce the diluted ferromagnetic semiconductor property.

cond-mat.mtrl-sci↗

arXiv2002

Resonant photoemission spectroscopy study of insulator-to-metal transition in Cr- and Ru-doped Nd_{1/2}A_{1/2}Mn_{1-y} O_{3} (A=Ca, Sr)

Electronic structures of very dilute Cr- or Ru-doped Nd_{1/2}A_{1/2}MnO_{3} (NAMO; A=Ca, Sr) manganites have been investigated using the Mn and Cr 2p -> 3d resonant photoemission spectroscopy (PES). All the Cr- and Ru-doped NAMO systems exhibit the clear metallic Fermi edges in the Mn e_g spectra near E_F, consistent with their metallic ground states. The Cr 3d states with t^3_{2g} configuration are at ~ 1.3 eV below E_F, and the Cr e_{g} states do not participate in the formation of the band near E_F. Cr- and Ru-induced ferromagnetism and insulator-to-metal transitions can be understood with their measured electronic structures.

cond-mat.str-el↗

arXiv2002

Electronic structures of La$_3$S$_4$ and Ce$_3$S$_4$

We have investigated electronic structures of La$_3$S$_4$ and Ce$_3$S$_4$ using the LSDA and LSDA+$U$ methods. Calculated density of states (DOS) are compared with the experimental DOS obtained by the valence band photoemission spectroscopy. The DOS at $E_{\rm{F}}$ indicates the 5$d$ character in La$_3$S$_4$ and 4$f$ character in Ce$_3$S$_4$. It is found to be nearly half metallic in the ferromagnetic ground state of Ce$_3$S$_4$. %Ce$_3$S$_4$ has ferromagnetic ground states with spin and orbital magnetic %moments of 1.27 $μ_{\rm{B}}$ and $-$2.81 $μ_{\rm{B}}$ per Ce, respectively, %and shows nearly half metallic ground state. We discuss the superconductivity and structural transition in La$_3$S$_4$, and the absence of structural transition in Ce$_3$S$_4$.

cond-mat.mtrl-sci↗

arXiv2002

Bulk-sensitive photoemission spectroscopy of A_2FeMoO_6 double perovskites (A=Sr, Ba)

Electronic structures of Sr_2FeMoO_6 (SFMO) and Ba_2FeMoO_6 (BFMO) double perovskites have been investigated using the Fe 2p->3d resonant photoemission spectroscopy (PES) and the Cooper minimum in the Mo 4d photoionization cross section. The states close to the Fermi level are found to have strongly mixed Mo-Fe t_{2g} character, suggesting that the Fe valence is far from pure 3+. The Fe 2p_{3/2} XAS spectra indicate the mixed-valent Fe^{3+}-Fe^{2+} configurations, and the larger Fe^{2+} component for BFMO than for SFMO, suggesting a kind of double exchange interaction. The valence-band PES spectra reveal good agreement with the LSDA+U calculation.

cond-mat.mtrl-sci↗