Alex Zunger

TL;DR: It is demonstrated that the spin splitting in the R-2 effect is enforced by specific symmetries, such as non-symmorphic symmetry in the present example, which ensures that the pertinent spin wavefunctions segregate spatially on just one of the two inversion-partner sectors and thus avoid compensation.

TL;DR: In this paper, the authors discuss the traditional vs. new methodologies of determining the type of conduction mechanism at play, namely localized polaronic vs. band-like transport.

TL;DR: The model is applied to the study of larger superlattices than are amenable to first-principles treatment, revealing trends in constituent strain energies, interfacial ``strain-relief'' relaxation energies, and interfacial chemical energies.

TL;DR: In this paper, small (18-32 atoms) periodic clusters of two-dimensional hexagonal graphite and boron nitride are shown to represent high-symmetry points in the Brillouin zone of the infinite crystal.

TL;DR: In this paper, the authors examined how the two different mechanisms proposed historically for biological evolution compare for the determination of crystal structures from random initial lattice configurations, and showed that the minimum energy configurations of a binary alloy in the full $0.1$ concentration range can be found much faster if the conventional Darwinian genetic progression (mating configurations and letting the lowest energy (fittest) offspring survive) is allowed to experience Lamarckian-style fitness improvements during its lifetime.