BUSCADOR RECOLECTA

Digital.CSIC. Repositorio Institucional del CSIC

oai:digital.csic.es:10261/310998

1. Computational details 3 2. Convex hull of the FeP4 monolayer 6 3. Calculated exfoliation energy of the FeP4 monolayer 6 4. Stability of the FeP4 monolayer 7 5. Phonon dispersion curves of the FeP4 monolayer at 300 K 8 6. Magnetic configurations of the FeP4 monolayer in a 221 supercell 8 7. Partial density of states (PDOS) onto Fe and P atoms of the FeP4 monolayer and PDOS of different P 3p orbitals in the P4 unit 8 8. Fatband structures of the FeP4 monolayer 9 9. Spin charge density and Curie temperature (TC) of the FeP4 monolayer with incomplete P4 units 9 10. COHP curve of the adjacent P-P pairs in the FeP4 monolayer and schematic diagram of the distribution of 3p orbitals of P atoms in quasi-square P4 units 10 11. Magnetic exchange parameters (J1) of the FeP4 monolayer under biaxial strains 10 12. Magnetic moment variations of the FeP4 monolayer under biaxial strains 10 13. Magnetic transition temperatures of the FeP4 monolayer under biaxial strains 11 14. Structural data about the FeP4 monolayer 11 15. The integrated COHP (ICOHP) for the FeP4 monolayer 11 16. Optimized structural information of the FeP4 monolayer with different magnetic orders 12 17. Total energies of different magnetic configurations of the FeP4 monolayer 12 18. Detailed information of the FeP4 monolayer under different biaxial strains 12 19. Structural information of the predicted FeP4 monolayer 13 20. References 14, Peer reviewed