arXiv subjects

Kyoo Kim

Publications and source records attributed to Kyoo Kim.

46 records · Page 3Linked to original sources

arXiv2012

Effects of the Spin-Orbit Coupling and the Superconductivity in simple-cubic alpha-Polonium

We have investigated the mechanism of stabilizing the simple-cubic (SC) structure in polonium (alpha- Po), based on the phonon dispersion calculations using the first-principles all-electron band method. We have demonstrated that the stable SC structure results from the suppression of the Peierls instability due to the strong spin-orbit coupling (SOC) in alpha-Po. Further, we have explored the possible superconductivity in alpha-Po, and predicted that it becomes a superconductor with Tc ~ 4 K. The transverse soft phonon mode at q ~ 2/3 R, which is greatly influenced by the SOC, plays an important role both in the structural stability and the superconductivity in alpha-Po. We have discussed effects of the SOC and the volume variation on the phonon dispersions and superconducting properties of alpha-Po.

cond-mat.supr-con↗

arXiv2012

Correlation Assisted Phonon Softenings and the Mott-Peierls Transition in VO$_{2}$

To explore the driving mechanisms of the metal-insulator transition (MIT) and the structural transition in VO2, we have investigated phonon dispersions of rutile VO2 (R-VO2) in the DFT and the DFT+U (U : Coulomb correlation) band calculations. We have found that the phonon softening instabilities occur in both cases, but the softened phonon mode only in the DFT+U describes properly both the MIT and the structural transition from R-VO2 to monoclinic VO2 (M1-VO2). This feature demonstrates that the Coulomb correlation effect plays an essential role of assisting the Peierls transition in R-VO2. We have also found from the phonon dispersion of M1-VO2 that M1 structure becomes unstable under high pressure. We have predicted a new phase of VO2 at high pressure that has a monoclinic CaCl2-type structure with metallic nature.

cond-mat.str-el↗

arXiv2011

Pressure-induced Phonon Softenings and the Structural and Magnetic Transitions in CrO$_{2}$

To investigate the pressure-induced structural transitions of chromium dioxide (CrO$_{2}$), phonon dispersions and total energy band structures are calculated as a function of pressure. The first structural transition has been confirmed at P$\approx$ 10 GPa from the ground state tetragonal CrO$_{2}$ (t-CrO$_{2}$) of rutile type to orthorhombic CrO$_{2}$ (o-CrO$_{2}$) of CaCl$_{2}$ type. The half-metallic property is found to be preserved in o-CrO$_{2}$. The softening of Raman-active B$_{1g}$ phonon mode, which is responsible for this structural transition, is demonstrated. The second structural transition is found to occur for P$\geq$ 61.1 GPa from ferromagnetic (FM) o-CrO$_{2}$ to nonmagnetic (NM) monoclinic CrO$_{2}$ (m-CrO$_{2}$) of MoO$_{2}$ type, which is related to the softening mode at {\bf q} = R(1/2,0,1/2). The third structural transition has been newly identified at P= 88.8 GPa from m-CrO$_{2}$ to cubic CrO$_{2}$ of CaF$_{2}$ type that is a FM insulator.

cond-mat.mtrl-sci↗

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↗

arXiv2010

Incommensurate Magnetism in FeAs Strips: Neutron Scattering from CaFe$_4$As$_3$

Magnetism in the orthorhombic metal CaFe$_4$As$_3$ was examined through neutron diffraction for powder and single crystalline samples. Incommensurate (${\bm q}_{\rm m}\approx (0.37-0.39)\times{\bm b}^{\ast}$) and predominantly longitudinally ($\parallel b$) modulated order develops through a 2nd order phase transition at $T_{\rm N}=89.63(6)$ K with a 3D Heisenberg-like critical exponent $β=0.365(6)$. A 1st order transition at $T_2=25.6(9)$ K is associated with the development of a transverse component, locking ${\bm q}_{\rm m}$ to $0.375(2){\bm b}^{\ast}$, and increasing the moments from 2.1(1) to 2.2(3) $μ_{\rm B}$ for Fe$^{2+}$ and from 1.3(3) to 2.4(4) $μ_{\rm B}$ for Fe$^+$. The {\it ab-initio} Fermi surface is consistent with a nesting instability in cross-linked FeAs strips.

cond-mat.str-el↗

arXiv2010

Effects of strain on the electronic structure of VO_2

We present cluster-DMFT (CTQMC) calculations based on a downfolded tight-binding model in order to study the electronic structure of vanadium dioxide (VO_2) both in the low-temperature (M_1) and high-temperature (rutile) phases. Motivated by the recent efforts directed towards tuning the physical properties of VO_2 by depositing films on different supporting surfaces of different orientations we performed calculations for different geometries for both phases. In order to investigate the effects of the different growing geometries we applied both contraction and expansion for the lattice parameter along the rutile c-axis in the 3-dimensional translationally invariant systems miming the real situation. Our main focus is to identify the mechanisms governing the formation of the gap characterizing the M_1 phase and its dependence on strain. We found that the increase of the band-width with compression along the axis corresponding to the rutile c-axis is more important than the Peierls bonding-antibonding splitting.

cond-mat.str-el↗

arXiv2010

Dynamical Mean-Field Theory within the Full-Potential Methods: Electronic structure of Ce-115 materials

We implemented the charge self-consistent combination of Density Functional Theory and Dynamical Mean Field Theory (DMFT) in two full-potential methods, the Augmented Plane Wave and the Linear Muffin-Tin Orbital methods. We categorize the commonly used projection methods in terms of the causality of the resulting DMFT equations and the amount of partial spectral weight retained. The detailed flow of the Dynamical Mean Field algorithm is described, including the computation of response functions such as transport coefficients. We discuss the implementation of the impurity solvers based on hybridization expansion and an analytic continuation method for self-energy. We also derive the formalism for the bold continuous time quantum Monte Carlo method. We test our method on a classic problem in strongly correlated physics, the isostructural transition in Ce metal. We apply our method to the class of heavy fermion materials CeIrIn_5, CeCoIn_5 and CeRhIn_5 and show that the Ce 4f electrons are more localized in CeRhIn_5 than in the other two, a result corroborated by experiment. We show that CeIrIn_5 is the most itinerant and has a very anisotropic hybridization, pointing mostly towards the out-of-plane In atoms. In CeRhIn_5 we stabilized the antiferromagnetic DMFT solution below 3K, in close agreement with the experimental Néel temperature.

cond-mat.str-el↗

arXiv2008

Thermoelectric Power in the Double Exchange Model

Employing the Monte-Carlo method and the exact diagonalization, we have investigated the temperature dependence of the thermoelectric power (TEP) for the double exchange model in the dilute carrier concentration limit. We have found that the TEP follows the Heikes formula in the high temperature regime, whereas, in the intermediate temperature regime, the TEP is suppressed by the exchange coupling between itinerant electrons and local spins. In the low temperature regime, the TEP exhibits an anomalous peak and dip feature near the magnetic transition temperature $T_C$ which can be understood based on the magnetic polaron state. We have also found that the TEP, in the presence of the magnetic field, shows the positive magnetothermoelectric power near $T_C$.

cond-mat.str-el↗

arXiv2005

The origin of the stabilized simple-cubic structure in Po

The origin of the stabilized simple-cubic (SC) structure in Po is explored by using the first principle band calculations. We have found that the prime origin is the inherent strong spin-orbit (SO) interaction in Po, which suppresses the Peierls-like structural instability as usually occurs in p-bonded systems. Based on the systematic analysis of electronic structures, charge densities, Fermi surfaces, and susceptibilities of Se, Te, and Po, we have proved that the stable crystal structure in VIA elements is determined by the competition between the SO splitting and the crystal field splitting induced by the low-symmetry structural transition. The trigonal structure is stabilized in Se and Te by the larger crystal field splitting than the SO splitting, whereas in Po the SC structure is stabilized by the large SO splitting.

cond-mat.mtrl-sci↗

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↗