Correlated band structure of NiO, CoO, and MnO by variational cluster approximation

NiO: correlated band structure of a charge-transfer insulator.

The band structure of the prototypical charge-transfer insulator NiO is computed by using a combination of an ab initio band structure method and the dynamical mean-field theory with a quantum Monte-Carlo impurity solver. Employing a Hamiltonian which includes both Ni d and O p orbitals we find excellent agreement with the energy bands determined from angle-resolved photoemission spectroscopy. ...

Magnetic Properties of NiO and MnO by LSDA+U

The spin (ms) and orbital (mo) magnetic moment of the antiferromagnetic NiO and MnO have been studied in the local spin density approximation (LSDA+U) within full potential linear muffin-tin orbital (FP-LMTO method with in the coulomb interaction U varying from 0 to 10eV, exchange interaction J, from 0 to 1.0eV, and volume compression VC in range of 0 to 80%. Our calculated results shown that t...

Valence-band electronic structure of Co3O4 epitaxy on CoO(100)

Antiferromagnetic proximity effect in epitaxial CoO/NiO/MgO(001) systems

Magnetic proximity effect between two magnetic layers is an important focus of research for discovering new physical properties of magnetic systems. Antiferromagnets (AFMs) are fundamental systems with magnetic ordering and promising candidate materials in the emerging field of antiferromagnetic spintronics. However, the magnetic proximity effect between antiferromagnetic bilayers is rarely stu...

Mott Transition of MnO under Pressure: Comparison of Correlated Band Theories

Deepa Kasinathan, J. Kuneš, K. Koepernik, Cristian V. Diaconu, Richard L. Martin, Ionut, Prodan, Gustavo E. Scuseria, Nicola Spaldin, L. Petit, T.C. Schulthess, and W. E. Pickett Department of Physics, University of California Davis, Davis, CA 95616 Institute of Physics, ASCR, Cukrovarnická 10, 162 53 Praha 6, Czech Republic IFW Dresden, P.O. Box 270116, D-01171 Dresden, Germany Theoretical Div...