80 citations · 638 across the 31 of their papers we have counts for
31 papers
Revisiting LaMnO3: A density functional theory study
Ju Hyeon Lee, Bongjae Kim
Density functional theory (DFT) has been widely applied to a variety of realistic materials but often struggles to explain the properties of correlated systems. The DFT + U method,…
X-ray magnetic circular dichroism and resonant inelastic X-ray scattering explained: role of many-body correlation and valence fluctuations
Beom Hyun Kim, Sang-Jun Lee, H. Huang +12
X-ray magnetic circular dichroism (XMCD) and resonant inelastic X-ray scattering with magnetic circular dichroism (RIXS-MCD) provide unparalleled insights into the electronic and m…
Giant lattice softening at a Lifshitz transition in SrRuO
Hilary M. L. Noad, Kousuke Ishida, You-Sheng Li +11
The interplay of electronic and structural degrees of freedom in solids is a topic of intense research. Experience and intuition suggest that structural changes drive conduction el…
First-principles study on Small Polaron and Li diffusion in layered LiCoO2
Seryung Ahn, Jiyeon Kim, Bongjae Kim +1
Li-ion conductivity is one of the essential properties that determine the performance of cathode materials for Li-ion batteries. Here, using the density functional theory, we inves…
Tunable electronic and magnetic phases in layered ruthenates: SrRuO3-SrTiO3 heterostructure upon strain
Minjae Kim, Chang-Jong Kang, Jae-Ho Han +2
Layered ruthenates are a unique class of systems which manifests a variety of electronic and magnetic features emerged from competing energy scales. At the heart of such features l…
Suppressed fluctuations as the origin of the static magnetic order in strained SrRuO
Bongjae Kim, Sergii Khmelevskyi, Cesare Franchini +1
Combining first principle density functional calculations and Moriya's self-consistent renormalization theory, we explain the recently reported counterintuitive appearance of an or…
Competing spin-fluctuations in SrRuO and their tuning through epitaxial strain
Bongjae Kim, Minjae Kim, Chang-Jong Kang +2
In this study, we report the magnetic energy landscape of Sr2RuO4 employing the generalized Bloch approach within density functional theory. We identify the two dominant magnetic i…
Large-gap insulating dimer ground state in monolayer IrTe2
Jinwoong Hwang, Kyoo Kim, Canxun Zhang +11
Monolayers of two-dimensional van der Waals materials exhibit novel electronic phases distinct from their bulk due to the symmetry breaking and reduced screening in the absence of…
Electronic correlations and universal long-range scaling in kagome metals
Domenico Di Sante, Bongjae Kim, Werner Hanke +4
We investigate the real-space profile of effective Coulomb interactions in correlated kagome materials. By particularizing to KVSb, CoSnS, FeSn, and NiIn, w…
Direct observation of orbital driven strong interlayer coupling in puckered two-dimensional PdSe2
Jung Hyun Ryu, Jeong-Gyu Kim, Bongjae Kim +6
Interlayer coupling between individual unit layers has played a critical role for layer-dependent properties in two-dimensional (2D) materials. While recent studies have revealed t…
Real-space charge distribution of the cobalt ion and its relation with charge and spin states
Bongjae Kim
The charge state of an ion provides a simplified electronic picture of the bonding in compounds, and heuristically explains the basic electronic structure of a system. Despite its…
Quantification of Coulomb Interactions in layered Lithium and Sodium Battery Cathode Materials
Bongjae Kim, Kyoo Kim, Sooran Kim
Despite the importance of the electron correlation in the first-principles description of the Li-ion cathode materials, the Coulomb interaction parameter, U is often treated as an…
Comparative ab initio study of the structural, electronic, magnetic, and dynamical properties of LiOsO and NaOsO
Peitao Liu, Jiangang He, Bongjae Kim +4
Despite similar chemical compositions, LiOsO and NaOsO exhibit remarkably distinct structural, electronic, magnetic, and spectroscopic properties. At low temperature, LiOsO…
SrRuO-SrTiO heterostructure as a possible platform for studying unconventional superconductivity in SrRuO
Bongjae Kim, Sergii Khmelevskyi, Cesare Franchini +2
There is intense controversy around the unconventional superconductivity in strontium ruthenate, where the various theoretical and experimental studies suggest diverse and mutually…
Magnetic field-induced type-II Weylsemimetallic state in geometrically frustrated Shastry-Sutherland lattice GdB4
Wonhyuk Shon, Dong-Choon Ryu, Kyoo Kim +6
Weyl semimetal is a topologically non-trivial phase of matter with pairs of Weyl nodes in the k-space, which act as monopole and anti-monopole pairs of Berry curvature. Two hallmar…
Osmates on the verge of a Hund's-Mott transition: The different fates of NaOsO and LiOsO
Daniel Springer, Bongjae Kim, Peitao Liu +6
We clarify the origin of the strikingly different spectroscopic properties of the chemically similar compounds NaOsO and LiOsO. Our first-principle many-body analysis demon…
The role of Coulomb correlation in charge density wave of CuTe
Sooran Kim, Bongjae Kim, Kyoo Kim
A quasi one-dimensional layered material, CuTe undergoes a charge density wave (CDW) transition in Te chains with a modulation vector of . Despite the clea…
Doping-induced insulator-metal transition in the Lifshitz magnetic insulator NaOsO3
Sabine Dobrovits, Bongjae Kim, Michele Reticcioli +3
By means of first principles schemes based on magnetically constrained density functional theory and on the band unfolding technique we study the effect of doping on the conducting…
Relativistic +BSE study of the optical properties of Ruddlesden-Popper iridates
Peitao Liu, Bongjae Kim, Xing-Qiu Chen +3
We study the optical properties of the Ruddlesden-Popper series of iridates SrIrO (=1, 2 and ) by solving the Bethe-Salpeter equation (BSE), where t…
Strain-induced tuning of the electronic Coulomb interaction in 3d transition metal oxide perovskites
Bongjae Kim, Peitao Liu, Jan M. Tomczak +1
Epitaxial strain offers an effective route to tune the physical parameters in transition metal oxides. So far, most studies have focused on the effects of strain on the bandwidths…
Converged GW quasiparticle energies for transition metal oxide perovskites
Zeynep Ergonenc, Bongjae Kim, Peitao Liu +2
The ab initio calculation of quasiparticle (QP) energies is a technically and computationally challenging problem. In condensed matter physics the most widely used approach to dete…
Competing magnetic interactions in spin-1/2 square lattice: hidden order in SrVO
Bongjae Kim, Sergii Khmelevskyi, Peter Mohn +1
With decreasing temperature SrVO undergoes two structural phase transitions, tetragonal-to-orthorhombic-to-tetragonal, without long-range magnetic order. Recent experiments…
Dimensionality-strain phase diagram of strontium iridates
Bongjae Kim, Peitao Liu, Cesare Franchini
The competition between spin-orbit coupling, bandwidth () and electron-electron interaction () makes iridates highly susceptible to small external perturbations, which can tr…
Anisotropy of magnetic interactions and symmetry of the order parameter in unconventional superconductor SrRuO
Bongjae Kim, Sergii Khmelevskyi, I. I. Mazin +2
SrRuO is the best candidate for spin-triplet superconductivity, an unusual and elusive superconducting state of fundamental importance. In the last three decades SrRuO$…