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We present an ab initio theory of the spin-wave stiffness tensor for ordered and disordered itinerant ferromagnets with pair exchange interactions derived from a method of infinitesimal spin rotations. The resulting formula bears an explicit form of a linear-response coefficient which involves one-particle Greens functions and effective velocity operators encountered in a recent theory of electron transport. Application of this approach to ideal metal crystals yields more reliable values of the spin stiffness than traditional ill-convergent real-space lattice summations. The formalism can also be combined with the coherent potential approximation for an effective-medium treatment of random alloys, which leads naturally to an inclusion of disorder-induced vertex corrections to the spin stiffness. The calculated concentration dependence of the spin-wave stiffness of random fcc Ni-Fe alloys can be ascribed to a variation of the reciprocal value of alloy magnetization. Calculations for random iron-rich bcc Fe-Al alloys reveal that their spin-wave stiffness is strongly reduced owing to the atomic ordering; this effect takes place due to weakly coupled local magnetic moments of Fe atoms surrounded by a reduced number of Fe nearest neighbors.
Electron-phonon ($e$-ph) interactions are pervasive in condensed matter, governing phenomena such as transport, superconductivity, charge-density waves, polarons and metal-insulator transitions. First-principles approaches enable accurate calculation
We develop a theoretical and computational framework to study polarons in semiconductors and insulators from first principles. Our approach provides the formation energy, excitation energy, and wavefunction of both electron and hole polarons, and tak
We study coherent backscattering phenomena from single and multiple stacking faults (SFs) in 3C- and 4H-SiC within density functional theory quantum transport calculations. We show that SFs give rise to highly dispersive bands within both the valance
Spin relaxation and decoherence is at the heart of spintronics and spin-based quantum information science. Currently, theoretical approaches that can accurately predict spin relaxation of general solids including necessary scattering pathways and cap
We present an extension of the relativistic electron transport theory for the standard (charge) conductivity tensor of random alloys within the tight-binding linear muffin-tin orbital method to the so-called spin-dependent conductivity tensor, which