5 papers
A Wannier-first approach for extended chiral systems
Yashpal Singh, Juan E. Peralta, Koblar A. Jackson +1
We present a real-space formulation of DFT for extended systems in which localized Wannier-like functions are constructed directly from localized Gaussian basis functions without e…
Strong electron correlations and ligand hybridization for altermagnetism
Byungkyun Kang, Anderson Janotti, Dai Q. Ho +5
Spin-band splitting is a hallmark of altermagnetism, intrinsically linked to magnetic ordering driven by electron correlations. However, recent inconsistencies in the detection of…
A systematic study of single molecule metallocenes with 4d and 3d transition metal atoms
Daniela Herrera-Molina, Kushantha P. K. Withanage, Jesus N. Pedroza-Montero +3
The realization of spin-based devices remains one of the central goals of spintronics research. Single-molecule magnets (SMMs) constitute an important class of nanoscale magnetic s…
Hund's physics extends to actinide f electron systems
Byungkyun Kang, Roy N. Herrera-Navarro, Stephen S. Micklo +2
Uranium 5f electrons often yield heavy-fermion behavior via Kondo screening. However, the pronounced bad-metallic transport of uranium mononitride (UN) defies an incoherent Kondo e…
Universal Approach for Determining Multi-Dimensional Anharmonic Vibrations from Electronic Quantum Methods
Kushantha P. K. Withanage, Jesús Pedroza-Montero, M. F. Islam +2
We present a simple and efficient method to incorporate anharmonic effects in the vibrational \textcolor{black}{analyses} of molecules within density functional theory (DFT) calcul…