Fully relativistic spin-polarized exact muffin-tin-orbital method

The exact muffin-tin-orbital (EMTO) method is generalized for fully relativistic (FR) spin-polarized calculations. In the present implementation we solve self-consistently the four-component Dirac equation by using the Green’s function formalism. Substitutional disorder is treated within the coherent potential approximation. To obtain accurate total energies we use the full-charge density technique. We apply the FR-EMTO Green’s function method to calculate the ground-state properties of $\delta \text{−}\mathrm{Pu}$. We also calculate spin and orbital magnetic moments in random bcc, fcc, and hcp $\mathrm{Fe}-\mathrm{Co}$ alloys, as well as in the B2 ordered and partially ordered phase.

Figure 1

Average spin (upper panel) and orbital (lower panel) magnetic moments in bcc (◻), fcc (◇), hcp (엯), and B2 (▵) FeCo alloys vs Co concentration.

Figure 2

Local spin (upper panel) and orbital (lower panel) magnetic moments for Fe (filled symbols) and Co (opaque symbols) in bcc (◻) and B2 (▵ indicate moments of $\mathrm{Fe}∕\mathrm{Co}$ atoms on their own sublattices, while ▿ refer to moments of antisites) FeCo alloys vs Co concentration.

Figure 3

Local spin (upper panel) and orbital (lower panel) magnetic moments for Fe (filled symbols) and Co (opaque symbols) in fcc (◇) and hcp (엯) FeCo alloys vs Co concentration.

Figure 4

(Color online) Relative energies of FM (sifted down by $0.01\mathrm{Ry}$ in order to be seen in the figure), $\mathrm{AFM}\text{−}\mathrm{L}{1}_0$, and DLM states of $\delta$-Pu. The experimental value of the Wigner-Seitz radius of $\delta$-Pu is shown by vertical dotted line.

Figure 5

(Color online) Total, spin, and orbital magnetic moment in $\mathrm{AFM}\text{−}\mathrm{L}{1}_0$ Pu.

Figure 6

(Color online) Density of states in the AFM $\left(\mathrm{L}{1}_0\right)$ and DLM Pu. In the case of the DLM the results of the scalar-relativistic calculations are also shown.