A. T. Lee

activity

20242026

collaborators

3 papers

cond-mat.mtrl-sci2026

Revealing Short- and Long-range Li-ion diffusion in Li $_{2}$ MnO $_{3}$ from finite-temperature dynamical mean field theory

Alex Taekyung Lee, Kristin A. Persson, Anh T. Ngo

Li $_{2}$ MnO $_{3}$ is a key component of Li-excess layered cathodes of the form $(1 - x), LiM O_{2} + x, L i_{2} Mn O_{3}$ ( $M$ = Mn, Ni, Co, \dots), yet its role in setting Li-ion…

cond-mat.str-el2025

Impact of structural distortions on the correlated electronic structure of orbital-selective Mott insulating Na $_{3}$ Co $_{2}$ SbO $_{6}$ under strains

Nam Nguyen, Alex Taekyung Lee, Anh T. Ngo +1

Na $_{3}$ Co $_{2}$ SbO $_{6}$ is a promising candidate to realize the Kitaev spin liquid phase since the large Kitaev spin exchange interaction is tunable via the change in electronic st…

cond-mat.mtrl-sci2024

Exploring the Coexistence of Spin States in [Fe-(tpy-ph) $_{2}$ ] $^{2 +}$ Complexes on Au(111) using ab initio calculations

Naveen K. Dandu, Alex Taekyung Lee, Sergio Ulloa +3

In this work, we systematically study the electronic structure and stability of spin states of the [Fe-(tpy-ph) $_{2}$ ] $^{2 +}$ molecule in both gas phase and on a Au(111) substrate us…

Revealing Short- and Long-range Li-ion diffusion in Li2​MnO3​ from finite-temperature dynamical mean field theory

Impact of structural distortions on the correlated electronic structure of orbital-selective Mott insulating Na3​Co2​SbO6​ under strains

Exploring the Coexistence of Spin States in [Fe-(tpy-ph)2​]2+ Complexes on Au(111) using ab initio calculations

Revealing Short- and Long-range Li-ion diffusion in Li $_{2}$ MnO $_{3}$ from finite-temperature dynamical mean field theory

Impact of structural distortions on the correlated electronic structure of orbital-selective Mott insulating Na $_{3}$ Co $_{2}$ SbO $_{6}$ under strains

Exploring the Coexistence of Spin States in [Fe-(tpy-ph) $_{2}$ ] $^{2 +}$ Complexes on Au(111) using ab initio calculations