Ab initio simulation of dissolution energy and carbon activity in fcc Fe

Data-driven deep generative design of stable spintronic materials

“…These collinear AFM configurations were considered for FCC structures by previous research studies. [18][19][20] Fig. 7 shows only the M atoms, as they allow us to show the directions of the spins conveniently.…”

“…[8][9][10][11][12][13][14] DFT can be used to identify the potential magnetic materials. [15][16][17][18][19][20] It is required to compare the DFT energies of nonmagnetic (NM), ferromagnetic (FM), and antiferromagnetic (AFM) states of a structure to locate the true magnetic ground state. One of the challenges of using DFT for the above purpose is the availability of multiple AFM configurations for a single compound.…”