First-principles studies of the Gilbert damping and exchange interactions for half-metallic Heuslers alloys

2016/04/26 by Jonathan Chico, Samara Keshavarz, Y. O. Kvashnin +7
Materials Science · Physics and Astronomy · #Condensed matter physics #Density functional theory #Energy (signal processing) #Ferrimagnetism #Ferromagnetism #Heusler alloys: electronic and magnetic properties #Magnetic Properties and Applications #Magnetic and transport properties of perovskites and related materials #Magnetic field #Magnetization #Magnon #Physics #Quantum mechanics #cond-mat.mtrl-sci

paper · pdf · doi:10.1103/physrevb.93.214439

published as Phys. Rev. B 93, 214439 (2016)

arxiv created 2016/04/26 · openalex publication_date 2016/06/30 · arxiv updated 2016/07/06 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05

Abstract

Heusler alloys have been intensively studied due to the wide variety of properties that they exhibit. One of these properties is of particular interest for technological applications, i.e., the fact that some Heusler alloys are half-metallic. In the following, a systematic study of the magnetic properties of three different Heusler families Co₂MnZ,Co₂FeZ, and Mn₂VZ with Z=(Al,\phantom\rule4.pt0exSi,\phantom\rule4.pt0exGa,\phantom\rule4.pt0exGe) is performed. A key aspect is the determination of the Gilbert damping from first-principles calculations, with special focus on the role played by different approximations, the effect that substitutional disorder and temperature effects. Heisenberg exchange interactions and critical temperature for the alloys are also calculated as well as magnon dispersion relations for representative systems, the ferromagnetic Co₂FeSi and the ferrimagnetic Mn₂VAl. Correlation effects beyond standard density-functional theory are treated using both the local spin density approximation including the Hubbard U and the local spin density approximation plus dynamical mean field theory approximation, which allows one to determine if dynamical self-energy corrections can remedy some of the inconsistencies which were previously reported for these alloys.

Citations

• Geometric, electronic, and magnetic structure ofCo2FeSi: Curie temperature and magnetic moment measurements and calculations
• Generalized Gradient Approximation Made Simple
• Search for half-metallic ferrimagnetism in V-based Heusler alloys Mn2VZ (Z = Al, Ga, In, Si, Ge, Sn)
• Ab initiocalculation of the effective on-site Coulomb interaction parameters for half-metallic magnets
• Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis
• Electron correlations in narrow energy bands
• Density-functional theory and strong interactions: Orbital ordering in Mott-Hubbard insulators
• Reproducibility in density functional theory calculations of solids