Chemical bonding and electronic and magnetic structure in LaOFeAs.
Periodic density functional calculations using hybrid exchange-correlation functionals predict that LaOFeAs is a strongly frustrated antiferromagnetic insulator with important covalence between Fe and As, with evident similarities with cuprates.
Wojdeł
Jacek C
JC
Departament de Química Física and Institut de Química Teòrica i Computacional, Universitat de Barcelona, C/Martíi Franquès 1, E-08028 Barcelona, Spain. jcwojdel@icmab.es
Moreira
Ibério de P R
Ide P
Illas
Francesc
F