Noncollinear magnetism in density functional calculations

Noncollinear Magnetism

Recently, a great deal of effort has been focused on developing the so called “fully unconstrained” approach to noncollinear magnetism. This approach allows the magnetization density within a material to be calculated as a continuous vector variable of position, as opposed to using the atomic moment approximation (AMA) where a fixed quantization direction is assumed for a volumefilling sphere s...

Switching on magnetism in Ni-doped graphene: Density functional calculations

Ab initio density functional study of phase stability and noncollinear magnetism in Mn

The crystalline and magnetic structures of all known polymorphs of Mn have been investigated using generalized spin-density functional theory based on an unconstrained vector-field description of the magnetization density. We find that at atomic volumes smaller than 12 Å3, the magnetic ground state of α-Mn is collinear with magnetic moments ranging between 0 and 3 μB depending on the local symm...

Carrier-induced noncollinear magnetism in perovskite manganites by first-principles calculations.

We have performed noncollinear first-principles density-functional calculations of carrier-doped perovskite manganites La(1-x)Sr(x)MnO(3) (0.0≤x≤1.0). In the calculated magnetic phase diagram (T = 0) within the collinear magnetic configurations, ferromagnetic and several antiferromagnetic configurations successively appeared as a ground state with increasing x. The calculated total energies of ...

Transverse spin-gradient functional for noncollinear spin-density-functional theory.

We present a novel functional for spin-density-functional theory aiming at the description of noncollinear magnetic structures. The construction of the functional employs the spin-spiral-wave state of the uniform electron gas as reference system. We show that the functional depends on transverse gradients of the spin magnetization; i.e., in contrast with the widely used local spin density appro...