Extended spin model in atomistic simulations of alloys

Abstract

An extended atomistic spin model allowing for studies of the finite temperature magnetic properties of alloys is proposed. The model is obtained by extending the Heisenberg Hamiltonian via a parameterization from a first principles basis, interpolating from both the low temperature ferromagnetic and the high temperature paramagnetic reference states. This allows us to treat magnetic systems with varying degree of itinerant character within the model. Satisfactory agreement with both previous theoretical studies and experiments are obtained in terms of Curie temperatures and paramagnetic properties. The proposed model is not restricted to elements but is also applied to binary alloys, such as the technologically important material Permalloy, where significant differences in the finite magnetic properties of Fe and Ni magnetic moments are found. The proposed model strives to find the right compromise between accuracy and computational feasibility for accurate modeling, even for complex magnetic alloys and compounds.

References in corpus (4)

• First-principles prediction of high Curie temperature for ferromagnetic bcc-Co and bcc-FeCo alloys and its relevance to tunneling magnetoresistance
• Transverse dynamical magnetic susceptibilities from regular static density functional theory: Evaluation of damping and g-shifts of spin-excitations
• Thermodynamics of itinerant magnets in a classical spin fluctuation model
• A systematic study of magnetodynamic properties at finite temperatures in doped permalloy from first principles calculations

Cited by in corpus (9)

• Realistic finite temperature simulations of magnetic systems using quantum statistics
• Analysis of the linear relationship between asymmetry and magnetic moment at the M-edge of 3d transition metals
• Longitudinal spin fluctuations in bcc and liquid Fe at high temperature and pressure calculated with a supercell approach
• Longitudinal integration measure in classical spin space and its application to first-principle based simulations of the high temperature magnetism of Fe and Ni
• Effective exchange interaction for terahertz spin waves in iron layers
• Random iron-nickel alloys: From first principles to dynamic spin fluctuation theory
• Charging a Dimerized Quantum XY Chain
• Assessing different approaches to ab initio calculations of spin wave stiffness
• Role of longitudinal fluctuations in L$1_0$ FePt