Title

Prediction Of Exchange Coupling Constant For Mn12 Molecular Magnet Using Dft+U

Keywords

DFT+U; Heisenberg exchange constant; Magnetic Wheel; Molecular magnet; Molecular spintronics; Quantum computing

Abstract

Single-molecule magnets are perspective materials for molecular spintronic applications. Predictions of magnetic coupling in these systems have posed a long standing problem, as calculations of this kind require a balanced description of static and dynamic electron correlation. The large size of these systems limits the choice of theoretical methods used. Two methods feasible to predict the exchange coupling parameters are broken symmetry Density Functional Theory (BSDFT) and DFT with empirical Hubbard U parameter (DFT+U). In this contribution we apply DFT+U to study Mn-based molecular magnets using Vanderbilt Ultrasoft Pseudopotential plane wave DFT method, implemented in Quantum ESPRESSSO code. Unlike most previous studies, we adjust U parameters for both metal and ligand atoms using two dineuclear molecular magnets [Mn 2O2(phen)4]2∈+∈and [Mn2O2(OAc)(Me4dtne)]3∈+∈ as the benchmarks. Next, we apply this methodology to Mn12 molecular wheel. Our study finds antiparallel spin alignment in weakly interacting fragments of Mn12, in agreement with experimental observations. © 2009 Springer Berlin Heidelberg.

Publication Date

9-17-2009

Publication Title

Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics)

Volume

5545 LNCS

Issue

PART 2

Number of Pages

151-159

Document Type

Article; Proceedings Paper

Personal Identifier

scopus

DOI Link

https://doi.org/10.1007/978-3-642-01973-9_17

Socpus ID

70149089722 (Scopus)

Source API URL

https://api.elsevier.com/content/abstract/scopus_id/70149089722

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