On the metal-semiconductor transition and antiferromagnetism in La2CuO4

Abstract
The spin-polarised self-consistent LMTO ASA calculations of the total energy, magnetic moment and electronic band structure of the La2CuO4 compound in both tetragonal and orthorhombic structures have been performed. A band model to explain the semiconductivity and antiferromagnetism in La2CuO4 has been quantitatively investigated.