354 citations · 706 across the 5 of their papers we have counts for
6 papers
First-Principles Spin-Lattice Coupling from Downfolded Electron-Phonon Interaction
Xu He, Álvaro Adrián Carrasco Álvarez, Gian-Marco Rignanese +3
We present a method to calculate spin-phonon coupling parameters from first-principles perturbation theory by downfolding the electron-phonon coupling (EPC). We exploit the localiz…
Finite-temperature properties and the hidden ferroelectric phase of bulk CaTiO from second principles
Huazhang Zhang, Michael Marcus Schmitt, Louis Bastogne +2
A second-principles effective interatomic potential is introduced for the prototypical perovskite CaTiO (CTO), relying on a Taylor polynomial expansion of the Born-Oppenheimer…
Finite-temperature properties of antiferroelectric perovskite from deep learning interatomic potential
Huazhang Zhang, Hao-Cheng Thong, Louis Bastogne +3
The prototypical antiferroelectric perovskite (PZO) has garnered considerable attentions in recent years due to its significance in technological applications and fun…
Incommensurate Magnetic Order in Hole-Doped Infinite-layer Nickelate Superconductors
Yajun Zhang, Xu He, Jingtong Zhang +2
Magnetism and superconductivity are closely entangled, elucidating the magnetic interactions in nickelate superconductors is at the heart of understanding the pairing mechanism. Ou…
TB2J: a python package for computing magnetic interaction parameters
Xu He, Nicole Helbig, Matthieu J. Verstraete +1
We present TB2J, a Python package for the automatic computation of magnetic interactions, including exchange and Dzyaloshinskii-Moriya interactions, between atoms of magnetic cryst…
PyProcar: A Python library for electronic structure pre/post-processing
Uthpala Herath, Pedram Tavadze, Xu He +4
The PyProcar Python package plots the band structure and the Fermi surface as a function of site and/or s,p,d,f - projected wavefunctions obtained for each -point in the Brillou…