Thermodynamic observables of Mn12-acetate calculated for the full spin-Hamiltonian
O. Hanebaum, J. Schnack
TL;DR
This paper presents the first comprehensive calculation of magnetic observables for Mn12-acetate using a full spin-Hamiltonian, employing advanced DFT parameters and the Finite-Temperature Lanczos Method to handle a large Hilbert space.
Contribution
It introduces a complete spin-Hamiltonian model for Mn12-acetate and demonstrates its application to compute magnetic properties with high computational efficiency.
Findings
Magnetization and specific heat calculated for Mn12-acetate
Use of advanced DFT parameters improves model accuracy
Successful handling of large Hilbert space with Finite-Temperature Lanczos Method
Abstract
35 years after its synthesis magnetic observables are calculated for the first time for the molecular nanomagnet Mn12-acetate using a spin-Hamiltonian that contains all spins. Starting from a very advanced DFT parameterization [Phys. Rev. B 89, 214422] we evaluate magnetization and specific heat for this anisotropic system of 12 manganese ions with a staggering Hilbert space dimension of 100,000,000 using the Finite-Temperature Lanczos Method.
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