89 citations · 429 across the 22 of their papers we have counts for
22 papers
Physics-informed Machine Learning Prediction of Hubbard Interaction Parameters
Jiyeon Kim, Indukuru Ramesh Reddy, Bongjae Kim +1
Accurate determination of Hubbard interaction parameters is essential for beyond-DFT approaches such as DFT+, DFT+DMFT, and DFT++ in correlated materials. In practice, how…
Correlation Effects on Magnetic Structure and Lattice Dynamics of LaMnO: A First-Principles Study
Haeyoon Jung, Indukuru Ramesh Reddy, Bongjae Kim +2
LaMnO, a quadruple perovskite oxide (AA'BO-type), has attracted attention for its notable bifunctional activity in oxygen evolution and reduction reaction…
Exploring the role of nonlocal Coulomb interactions in perovskite transition metal oxides
Indukuru Ramesh Reddy, Chang-Jong Kang, Sooran Kim +1
Employing the density functional theory incorporating on-site and inter-site Coulomb interactions (DFT+U+V), we have investigated the role of the nonlocal interactions on the elect…
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…
Stability and electronic properties of layered NaMnO2 using the SCAN(+U)
Haeyoon Jung, Jiyeon Kim, Sooran Kim
Considering electron correlation appropriately is important to predict the properties of layered transition metal oxides, which have drawn a lot of attention as cathode materials f…
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…
Phonon study of Jahn-Teller distortion and phase stability in NaMnO for sodium-ion batteries
Haeyoon Jung, Jiyeon Kim, Sooran Kim
Cathode materials undergo various phase transitions during the charge/discharge process, and the structural transitions significantly affect the battery performance. Although phono…
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…
Lattice and Electronic properties of VO with the SCAN(+) approach
Sooran Kim
Appropriate consideration of the electron correlation is essential to reproduce the intriguing metal-insulator transition accompanying the Peierls-type structural transition in VO$…
Machine-Learning-Guided Prediction Models of Critical Temperature of Cuprates
Donggun Lee, Daegun You, Dongwoo Lee +2
Cuprates, a member of high-Tc superconductors, have been on the long-debate on their superconducting mechanism, so that predicting the critical temperature of cuprates still remain…
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…
Reply to "Comment on 'Apical charge flux-modulated in-plane transport properties of cuprate superconductors'"
Xin Li, Sooran Kim, Xi Chen +1
This Reply to preceding Comment of arXiv:1909.09867 shows why the statements in the Comment are misleading. We point out that our physical picture and theirs are fundamentally diff…
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…
Emergence of Kondo resonance in graphene intercalated with cerium
Jinwoong Hwang, Kyoo Kim, Hyejin Ryu +11
The interaction between a magnetic impurity, such as cerium (Ce) atom, and surrounding electrons has been one of the core problems in understanding many-body interaction in solid a…
Nanoscale Superconducting Honeycomb Charge Order in IrTe2
Hyo Sung Kim, Sooran Kim, Kyoo Kim +5
Entanglement of charge orderings and other electronic orders such as superconductivity is in the core of challenging physics issues of complex materials including high temperature…
Magnetic effects in sulfur-decorated graphene
Choongyu Hwang, Shane A. Cybart, S. J. Shin +13
The interaction between two different materials can present novel phenomena that are quite different from the physical properties observed when each material stands alone. Strong e…
Honeycomb Charge Ordering in IrTe
Hyo Sung Kim, Soo-Ran Kim, Kyoo Kim +4
We report on the observation of a unique honeycomb charge ordering of the cleaved IrTe surface by high-resolution scanning tunneling microscopy (STM) and spectroscopy (STS). Ir…
The coexistence of charge density wave and superconductivity in Pt-based layered superconductors : SrPtAs and LaPtSi
Sooran Kim, Kyoo Kim, B. I. Min
The intriguing coexistence of the charge density wave (CDW) and superconductivity in SrPtAs and LaPtSi has been investigated based on the {\it ab initio} density fu…
Termination-dependent Surface In-gap States in a Mixed-valent Topological Insulator: SmB
Junwon Kim, Kyoo Kim, Chang-Jong Kang +5
We have investigated the surface states of a potential mixed-valent topological insulator SmB based on the first principles density functional theory slab band structure analys…
Structural instability and the Mott-Peierls transition in a half-metallic hollandite : KCrO
Sooran Kim, Kyoo Kim, B. I. Min
In order to explore the driving mechanism of the concomitant metal-insulator and structural transitions in quasi-one-dimensional hollandite KCrO, electronic stru…
Correlation Assisted Phonon Softenings and the Mott-Peierls Transition in VO
Sooran Kim, Kyoo Kim, Chang-Jong Kang +1
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…
Pressure-induced Phonon Softenings and the Structural and Magnetic Transitions in CrO
Sooran Kim, Kyoo Kim, Chang-Jong Kang +1
To investigate the pressure-induced structural transitions of chromium dioxide (CrO), phonon dispersions and total energy band structures are calculated as a function of pres…