344 citations · 772 across the 25 of their papers we have counts for
25 papers
Dichotomous electronic system in a bilayer Ni nickelate
Young-Joon Song, K. -W. Lee, W. E. Pickett
"Infinite layer" nickelates (ILNs) NiO (=rare earth), having empty apical O sites, become superconducting upon hole doping, stimulating research into the re…
Bond-Length-Driven Magnetic Transition in Quasi-One-Dimensional CrSb (=S, Se)
Kang Lee, Hong-Suk Choi, K. -W. Lee
Using {\it ab initio} calculations, we investigate the magnetic ground states of quasi-one-dimensional insulating CrSb ( = S, Se) with infinite double-rutile chains. Within…
Altermagnetism and Weak Magnetism in the Insulating Distorted Perovskite Antiferromagnet NaOsO
Hong-Suk Choi, M. -C. Jung, K. -H. Ahn +2
The GdFeO-type perovskite antiferromagnet NaOsO, calculated here to be altermagnetic for all three typical collinear antiferromagnetic orders, was suggested early on to be…
A anti-Hund's Singlet Insulator in an Infinite-layer Nickelate
Hyo-Sun Jin, W. E. Pickett, K. -W. Lee
The status of nickelate superconductors in relation to cuprate high temperature superconductors is one of the concepts being discussed in high temperature superconductivity in corr…
Low Valence Nickelates: Launching the Nickel Age of Superconductivity
Antia S. Botana, Kwan-Woo Lee, Michael R. Norman +2
The discovery of superconductivity in thin films (10 nm) of infinite-layer hole-doped NdNiO has invigorated the field of high-temperature superconductivity research, revi…
MoB2 under Pressure: Superconducting Mo Enhanced by Boron
Yundi Quan, Kwan-woo Lee, Warren E. Pickett
The discovery of the first high critical temperature (Tc) transition metal diboride superconductor, MgB2 structure alpha-MoB2 under pressure with Tc up to 32 K at 100 GPa, provides…
Field-induced Bose-Einstein condensation and supersolid in the two-dimensional Kondo necklace
Wei-Lin Tu, Eun-Gook Moon, Kwan-Woo Lee +2
The application of an external magnetic field of sufficient strength to a spin system composed of a localized singlet can overcome the energy gap and trigger bosonic condensation a…
Symmetry-protected Spinful Magnetic Weyl Nodal Loops and Multi-Weyl Nodes in Cubic Double Perovskites
Young-Joon Song, K. -W. Lee
Using both an effective three-band model and {\it ab initio} calculations, we have investigated various topological features in the cubic ferromagnetic systems showing l…
Role of states in infinite-layer NdNiO
Mi-Young Choi, K. -W. Lee, W. E. Pickett
Atomic states have been found to be essential players in the physical behavior of lanthanide compounds, at the Fermi level as in the proposed topological Kondo insulator…
Antiferromagnetism in RuO as -wave Pomeranchuk instability
Kyo-Hoon Ahn, Atsushi Hariki, Kwan-Woo Lee +1
We present a computational study of antiferromagnetic transition in RuO. The rutile structure with the magnetic sublattices coupled by -rotation leads to a spin-polarized…
Stability of Room Temperature Compensated Half-Metallicity in Cr-based Inverse-Heusler Compounds
Hyo-Sun Jin, K. -W. Lee
Using three correlated band approaches, namely the conventional band approach plus on-site Coulomb repulsion , the modified Becke-Johnson functional, and hybrid functional, we h…
Perovskite ThTaN3: a Large Thermopower Topological Crystalline Insulator
Myung-Chul Jung, K. -W. Lee, W. E. Pickett
ThTaN, a rare cubic perovskite nitride semiconductor, has been studied using {\it ab initio} methods. Spin-orbit coupling (SOC) results in band inversion and a band gap of 150…
Calculated g-factors of 5d double perovskites Ba2NaOsO6 and Ba2YOsO6
Kyo-Hoon Ahn, Karel Pajskr, Kwan-Woo Lee +1
Using Wannier functions to represent the density functional results we calculate the hybridization corrections to the orbital momentum operator in the Os 5d shell of Mott insulator…
Tuning ferromagnetic BaFe(PO) through a high Chern number topological phase
Young-Joon Song, Kyo-Hoon Ahn, W. E. Pickett +1
There is strong interest in discovering or designing wide gap Chern insulators. Here we follow a Chern insulator to trivial Mott insulator transition versus interaction strength U…
Spin-orbit interaction driven collective electron-hole excitations in a noncentrosymmetric nodal loop Weyl semimetal
Kyo-Hoon Ahn, K. -W. Lee, W. E. Pickett
NbP is one member of a new class of nodal loop semimetals characterized by the cooperative effects of spin-orbit coupling (SOC) and a lack of inversion center. Here transport and s…
Large orbital moment and spin-orbit enabled Mott transition in the Ising Fe honeycomb lattice BaFe2(PO4)2
Young-Joon Song, K. -W. Lee, W. E. Pickett
BaFe2(PO4)2 is an unusual Ising insulating ferromagnet based on the Fe spin = 2 ion, the susceptibility of which suggests a large orbital component to the Fe local momen…
Organometallic-like localization of 4d-derived spins in an inorganic conducting niobium suboxide
Kwan-Woo Lee, Warren E. Pickett
Based on the refined crystal structure comprised of columns of 3*4 planar blocks of NbO6 octahedra and first principles electronic structure methods, we find that orthorhombic (o)-…
Doping-dependent bandwidth renormalization and spin-orbit coupling in (SrLa)RhO
Kyo-Hoon Ahn, Kwan-Woo Lee, Jan Kunes
We investigate the electronic structure of (SrLa)RhO using a combination of the density functional and dynamical mean-field theories. Unlike the earlier local d…
Unquenched orbital moment in the Mott insulating antiferromagnet KOsO4
Young-Joon Song, Kyo-Hoon Ahn, K. -W. Lee +1
Applying the correlated electronic structure method based on density functional theory plus the Hubbard interaction, we have investigated the tetragonal scheelite structure Mot…
Electronic Structures, Magnetism, and Phonon Spectra in the Metallic Cubic Perovskite BaOsO3
Myung-Chul Jung, K. -W. Lee
Using ab initio calculations, we have investigated a cubic perovskite BaOsO3 and a few related compounds that have been synthesized recently and formally have a metallic d^4 config…
Effects of metallic spacer in layered superconducting Sr2(MgTi)O3FeAs
K. -W. Lee
The highly two-dimensional superconducting system Sr2(MgTi)O3FeAs, recently synthesized in the range of 0.2 < y < 0.5, shows an Mg concentration-dependent . Reduci…
Electron and phonon band-structure calculations for the antipolar SrPtP antiperovskite superconductor: Evidence of low-energy two-dimensional phonons
Chang-Jong Kang, Kyo-Hoon Ahn, Kwan-Woo Lee +1
SrPt3P has recently been reported to exhibit superconductivity with Tc = 8.4 K. To explore its superconducting mechanism, we have performed electron and phonon band calculations ba…
Effects of Magnetovolume and Spin-orbit Coupling in the Ferromagnetic Cubic Perovskite BaRuO3
Young-Joon Song, K. -W. Lee
BaRuO3 having five different crystal structures has been synthesized by varying the pressure while sintering. Contrary to the other phases being nonmagnetic, the cubic perovskite p…
Evaluation of Half-metallic Antiferromagnetism in CrFeO ({}=La, Sr
K. -W. Lee, Kyo-Hoon Ahn
The nearly well-ordered double perovskite LaCrFeO has been synthesized recently. Contrary to previous theoretical predictions, but in agreement with experimental observatio…