Noncollinear density functional theory having proper invariance and local torque properties

Abstract

Noncollinear spins are among the most interesting features of magnetic materials, and their accurate description is a central goal of density functional theory applied to periodic solids. However, these calculations typically yield a magnetization vector that is everywhere parallel to the exchange-correlation magnetic field. No meaningful description of spin dynamics can emerge from a functional constrained to have vanishing local magnetic torque. In this contribution we present a generalization to periodic systems of the extension of exchange-correlation functionals to the noncollinear regime, proposed by Scalmani and Frisch [J. Chem. Theory Comput. 8, 2193 (2012)]. This extension does afford a nonvanishing local magnetic torque and is free of numerical instabilities. As illustrative examples, we discuss frustrated triangular and kagome lattices evaluated with various density functionals, including screened hybrid functionals.