Data archive for M. Pizzochero, R. Yadav, and O. V. Yazyev, "Magnetic exchange interactions in monolayer CrI3 from many-body wavefunction calculations", 2D Mater. 7, 035005 (2020).

DOI: 10.1088/2053-1583/ab7cab

URL: https://iopscience.iop.org/article/10.1088/2053-1583/ab7cab/meta



The following archive contain two folders with the following content:


1) DFT-Results :


	CurieTemperatures.data : Curie temperature of monolayer CrI3 for different xc functionals calculated with the formalism of Torelli et al. [Ref. 58]

	ExchangeCoupling.data : (twice the) Heisenberg exchange coupling of CrI3 for different xc functionals
	MagneticAnisotropy.dat : magnetic anisotropy of monolayer CrI3 in the ferromagnetic phase for different xc functionals
	Fig2.agr : XmGrace file for Figure 2

	io_dft : This folder contains the VASP input and output files for the calculations of magnetic interactions in monolayer CrI3 by means of several density-functional approximations. For each functional, we have obtained total energies of four different magnetic configurations (subfolders FM-out-of-plane, FM-in-plane, AFM-out-of-plane, AFM-in-plane). 



2) QC-Results:



	single_ion_anisotropy :



		g_factors_input.dat : QC input file used to obtain the g_factors as well as single ion anisotropy

		g_factors_out.dat : the corresponding QC output file

		cas4_loc : input orbitals used in the g_factors_inp.dat obtained and optimized at the CASSCF level of theory

		MagneticAnisotropy.dat : processed output obtained from these files and reported in 2D Mater. 7, 035005 (2020).

	

	magnetic_exchange_couplings :



		exchange_coupling_input.dat : QC input file used to calculate magnetic exchange couplings

		exchange_coupling_output.dat : the corresponding QC output

		cas_loc_orb : input orbitals used in the exchange_coupling_input.dat obtained and optimized at the CASSCF level of theory.

		ExchangeCoupling.dat : ontains the processed output obtained from these files and reported in 2D Mater. 7, 035005 (2020).