Theoretical determination of multiple exchange couplings and magnetic susceptibility data in inorganic solids: the prototypical case of Cu2(OH)3NO3.
Density functional theory based on hybrid functionals and localized atomic type basis sets is employed to calculate the exchange couplings in the layered three-dimensional compound Cu2(OH)3NO3. We assign accurate values to the six different in-plane exchange couplings. Interlayer exchange interactions through hydrogen bonds are also quantified. The calculated exchange coupling constants are then employed to perform quantum Monte Carlo simulations to yield magnetic susceptibility data, which compare successfully with experiments. Our approach sets the foundations of a viable methodology to extract reliable magnetic susceptibilities from density functional data.
Ruiz
Eliseo
E
Departament de Química Inorgànica, Departament de Química Física, and Centre Especial de Recerca en Química Teorica (CERQT), Universitat de Barcelona, Diagonal 647, 08028 Barcelona, Spain. eliseo.ruiz@qi.ub.es
Llunell
Miquel
M
Cano
Joan
J
Rabu
Pierre
P
Drillon
Marc
M
Massobrio
Carlo
C