Magnetic tight-binding and the iron-chromium enthalpy anomaly

Abstract

We describe a self consistent magnetic tight-binding theory based in an expansion of the Hohenberg-Kohn density functional to second order, about a non spin polarised reference density. We show how a first order expansion about a density having a trial input magnetic moment leads to the Stoner--Slater rigid band model. We employ a simple set of tight-binding parameters that accurately describes electronic structure and energetics, and show these to be transferable between first row transition metals and their alloys. We make a number of calculations of the electronic structure of dilute Cr impurities in Fe which we compare with results using the local spin density approximation. The rigid band model provides a powerful means for interpreting complex magnetic configurations in alloys; using this approach we are able to advance a simple and readily understood explanation for the observed anomaly in the enthalpy of mixing.

Submitted to Phys Rev B

References in corpus (4)

• Correlated metals and the LDA+U method
• Relative energetics and structural properties of zirconia using a self-consistent tight-binding model
• Two-band second moment model for transition metals and alloys
• The stabilizing role of itinerant ferromagnetism in inter-granular cohesion in iron

Cited by in corpus (12)

• Cohesive and magnetic properties of grain boundaries in bcc Fe with Cr additions
• Simple concentration-dependent pair interaction model for large-scale simulations of Fe-Cr alloys
• Electronic structure and total energy of interstitial hydrogen in iron: Tight binding models
• Hydrogen Diffusion and Trapping in α-Iron: The Role of Quantum and Anharmonic Fluctuations
• Hubbard-like Hamiltonians for interacting electrons in s, p and d orbitals
• Analysis of a carbon dimer bound to a vacancy in iron using density functional theory and a new tight binding model
• A fully quantum mechanical calculation of the diffusivity of hydrogen in iron using the tight binding approximation and path integral theory
• Simulation of thermodynamic properties of magnetic transition metals from an efficient tight-binding model
• Interstitial Fe-Cr alloys: Tuning of magnetism by nanoscale structural control and by implantation of nonmagnetic atoms
• Development of data-driven spd tight-binding models of Fe -- parameterisation based on QSGW and DFT calculations including information about higher-order elastic constants
• Démixtion et ségrégation superficielle dans les alliages fer-chrome
• The microscopic Einstein-de Haas effect