2 papers
cond-mat.str-el2024
ComDMFT v.2.0: Fully Self-Consistent ab initio GW+EDMFT for the Electronic Structure of Correlated Quantum Materials
Byungkyun Kang, Patrick Semon, Corey Melnick +5
ComDMFT is a parallel computational package designed to study the electronic structure of correlated quantum materials from first principles. Our approach is based on the combinati…
cond-mat.mtrl-sci2024
Tetragonal BaCoO: A Co Ferromagnetic Mott Insulator with Inverted Spin Crossover
Mingyu Xu, Haozhe Wang, Krishna Prasad Koirala +13
The interplay between crystal electric field splitting of d states and Hund's rule exchange energy in cobalt-based perovskites offers a promising avenue for inducing spin-state tra…