Abstract
Predictions of the equilibrium crystal structure of simple compounds, e.g., within first-principles total energy methods are usually carried out by searching for the lowest energy among a small number, O(10), of intuitively selected candidate structures. We show how calculations of the total energies of O(10) structures can be used instead to define a first-principles, multi-spin Ising Hamiltonian, whose ground state structures on a fixed lattice can be systematically searched using lattice theory methods. This is illustrated for the intermetallic compounds CuAu, CuPd, CuPt, and CuRh, for which the correct ground states are identified out of more than 65,000 possible structures.
Published Version
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
