344 citations · 772 across the 25 of their papers we have counts for
11 papers · 1 filter
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…
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…
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…
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…
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…
Half-metallic Ferrimagnetism Driven by Coulomb Enhanced Spin-Orbit Coupling in PdCrO3
Hyo-Sun Jin, K. -W. Lee
Recently, in the seemingly narrow gap insulating NiCrO with the trigonally distorted (R-3c) perovskite-like structure, a compensated half-metal (CHM) is predicted, as applying…