304 citations · 2.1k across the 63 of their papers we have counts for
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DFT+DMFT with natural atomic orbital projectors
Jae-Hoon Sim, Myung Joon Han
We introduce natural atomic orbitals as the local projector to define the correlated subspace for DFT + DMFT (density functional theory plus dynamical mean-field theory) calculatio…
Induced magnetic two-dimensionality by hole doping in the superconducting infinite-layer nickelate NdSrNiO
Siheon Ryee, Hongkee Yoon, Taek Jung Kim +2
To understand the superconductivity recently discovered in NdSrNiO, we carried out LDA+DMFT (local density approximation plus dynamical mean-field theory) and m…
Nonlocal Coulomb interaction and spin-freezing crossover as a route to valence-skipping charge order
Siheon Ryee, Patrick Sémon, Myung Joon Han +1
Multiorbital systems away from global half-filling host intriguing physical properties promoted by Hund's coupling. Despite increasing awareness of this regime dubbed Hund's metal,…
Dynamical mean-field study of Vanadium diselenide monolayer ferromagnetism
Taek Jung Kim, Siheon Ryee, Myung Joon Han +1
To understand the magnetism of VSe, whose monolayer form has recently been reported to be a room temperature ferromagnet, Here, the combined method of conventional density func…
On the origin and the manipulation of ferromagnetism in FeGeTe: defects and dopings
Seung Woo Jang, Min Yong Jeong, Hongkee Yoon +2
To understand the magnetic properties of FeGeTe, we performed the detailed first-principles study. Contrary to the conventional wisdom, it is unambiguously shown that Fe$_3…
Magnetic force theory combined with quasi-particle self-consistent GW method
Hongkee Yoon, Seung Woo Jang, Jae-Hoon Sim +2
We report a successful combination of magnetic force linear response theory with quasiparticle self-consistent GW method. The self-consistently determined wavefunctions and eigenva…