Detail

Configurations and Atomic Energies of Paramagnetic FCC Fe

Yang Dan; Dallas R. Trinkle

DOI

10.18126/hj3n-0g80 View on Datacite
Atomic and magnetic configurations, as well as atomic energies for three paramagnetic fcc Fe special quasirandom structures (SQS's). The initial magnetic configurations of the fcc Fe SQS's are generated using Monte Carlo algorithm. The atomic and magnetic configurations are obtained through relaxation using collinear spin-polarized DFT. The atomic energies are calculated using the spin-polarized energy density method (spin-EDM), which calculates the energy density functions based on the magnetic and atomic configurations relaxed by spin-DFT, and integrates the energy density functions over Bader volumes and charge-neutral volumes using the weight method (doi:10.1063/1.3553716).