PHYSICAL REVIEW B 91, 144424 (2015) Magnetic phase diagram of an Fe monolayer on W(110) and Ta(110) surfaces based on ab initio calculations

We present detailed investigations of the magnetic properties of an Fe monolayer on W and Ta (110) surfaces based on the ab initio screened Korringa-Kohn-Rostoker method. By calculating tensorial exchange coupling coefficients, the ground states of the systems are determined using atomistic spin dynamics simulations. Different types of ground states are found in the systems as a function of relaxation of the Fe layer. In the case of the W(110) substrate this is reflected in a reorientation of the easy axis from in-plane to out-of-plane. For Ta(110) a switching appears from the ferromagnetic state to a cycloidal spin spiral state, then to another spin spiral state with a larger wave vector, and for large relaxations, a rotation of the normal vector of the spin spiral is found. Classical Monte Carlo simulations indicate temperature-induced transitions between the different magnetic phases observed in the Fe/Ta(110) system. These phase transitions are analyzed both quantitatively and qualitatively by finite-temperature spin wave theory. DOI: 10.1103/PhysRevB.91.144424 PACS number(s): 75.30.Ds, 71.70.Gm, 75.70.Ak I