ELECTRONIC AND MAGNETIC STRUCTURE OF THE HIGH PRESSURE PHASE OF Li2CuO2

Abstract

The magnetic and electronic structure of monoclinic phase Li 2 CuO 2 under high pressure is studied by first principle with GGA+U calculations. It is shown that the C-type antiferromagnetic state of the ambient structure is maintained in the monoclinic high pressure phase. This is due to the preservation of the ferromagnetic CuO 2 chains in the structure. It is expected that the weak interchain antiferromagnetic interaction can easily disrupt by finite temperature, and the magnetocrystalline anisotropy in this insulator is extremely weak.