Magnetic interactions in molecules and highly correlated materials: physical content, analytical derivation, and rigorous extraction of magnetic Hamiltonians

JP Malrieu, R Caballol, CJ Calzado, C De Graaf… - Chemical …, 2014 - ACS Publications
Magnetism is a phenomenon that has always captured the imagination of humans. Its
discovery in the western world is attributed to the ancient Greek civilization. More than 2500 …

Prediction of molecular properties and molecular spectroscopy with density functional theory: From fundamental theory to exchange-coupling

F Neese - Coordination Chemistry Reviews, 2009 - Elsevier
This review provides a detailed account of density functional theory (DFT) and its application
to the calculation of molecular properties of inorganic compounds. After introducing some …

Quantum helimagnetism of the frustrated spin-½ chain LiCuVO4

M Enderle, C Mukherjee, B Fåk, RK Kremer… - Europhysics …, 2005 - iopscience.iop.org
Inelastic neutron scattering, susceptibility, and high-field magnetization identify LiCuVO 4 as
a nearest-neighbour ferromagnetic, next-nearest-neighbour frustrated, quasi–one …

Magnetic anisotropy of dysprosium (III) in a low-symmetry environment: a theoretical and experimental investigation

K Bernot, J Luzon, L Bogani, M Etienne… - Journal of the …, 2009 - ACS Publications
A mixed theoretical and experimental approach was used to determine the local magnetic
anisotropy of the dysprosium (III) ion in a low-symmetry environment. The susceptibility …

Quantum magnetism in minerals

DS Inosov - Advances in Physics, 2018 - Taylor & Francis
The discovery of magnetism by the ancient Greeks was enabled by the natural occurrence of
lodestone–a magnetized version of the mineral magnetite. Nowadays, natural minerals …

A unified view of the theoretical description of magnetic coupling in molecular chemistry and solid state physics

I de PR Moreira, F Illas - Physical Chemistry Chemical Physics, 2006 - pubs.rsc.org
The magnetic interactions in organic diradicals, dinuclear inorganic complexes and ionic
solids are presented from a unified point of view. Effective Hamiltonian theory is revised to …

Interplay of rare earth and iron magnetism in (, Ce, Pr, and Sm): Muon-spin relaxation study and symmetry analysis

H Maeter, H Luetkens, YG Pashkevich, A Kwadrin… - Physical Review B …, 2009 - APS
We report zero-field muon spin relaxation (μ SR) measurements on R FeAsO with R= La,
Ce, Pr, and Sm. We study the interaction of the FeAs and R (rare-earth) electronic systems in …

Calculation of exchange coupling constants in solid state transition metal compounds using localized atomic orbital basis sets

E Ruiz, M Llunell, P Alemany - Journal of Solid State Chemistry, 2003 - Elsevier
The application of theoretical methods based on density functional theory using hybrid
functionals and localized, atomic orbital type basis sets is shown to provide good estimates …

Frustrated magnets without geometrical frustration in bosonic flux ladders

L Barbiero, J Cabedo, M Lewenstein, L Tarruell… - Physical Review …, 2023 - APS
We propose a scheme to realize a frustrated Bose-Hubbard model with ultracold atoms in an
optical lattice that comprises the frustrated spin-1/2 quantum XX model. Our approach is …

Zigzag spin chains with antiferromagnetic-ferromagnetic interactions: Transfer-matrix renormalization group study

HT Lu, YJ Wang, S Qin, T Xiang - Physical Review B—Condensed Matter and …, 2006 - APS
Properties of the zigzag spin chains with various nearest-neighbor and next-nearest-
neighbor interactions are studied by making use of the transfer-matrix renormalization group …