Hubbard U library and high throughput exploration of spin Hamiltonian
parameters for the rational design of metal trihalides MX3
(M={Ti,V,Cr,Fe}, X={Cl,Br,I}) with high Curie temperature
Metal trihalides (MX3) are the most important family of 2D magnetic
materials, being the chromium trihalides the most studied 2D magnets. The
discovery of CrI3, the recent obtention of CrCl3 in-plane magnetic
monolayer and the role of CrBr3 inducing topological superconductivity in
NbSe2, may serve to showcase the active research being done in this family
nowadays. Despite the high impact of these materials, most of the members in
the MX3 family are still unexplored and constitute an untapped source of
interesting physical properties. Stimulated by the most recent advances in
straintronics and aware of the crucial role of the dielectric screening, we
present here a high throughput methodology to automatize the exploration of 2D
materials. Employing this methodology, we studied the MX3 family (M= Cr, Fe,
V, Ti; X= Cl, Br, I) with the goal of advancing towards the solution of the
most problematic issue in these materials, namely the Curie temperature. We use
a particular case to show how this methodology allows us to obtain a complete
description of the magnetic interaction picture (Jiso, Jxx, Jyy,
Jzz) up to third neighbors condensed in a single effective equation per
parameter, describing magnetic interaction in terms of the strain and the
Hubbard U parameter. Additionally, and because of the important role of the
Hubbard U in MX3 materials, we provide a library of self-consistent
calculated Hubbard U for the principal pseudopotential families. The work
presented herein advances in the description of the still unexplored MX3
materials, opening the door to a rational design of 2D magnetic materials