Ab initio charge, spin and orbital energy scales in LaMnO<sub>3</sub>
R. Tyer; W. M. Temmerman; Z. Szotek; G. Banach; A. Svane; L. Petit; G. A. Gehring
Журнал:
EPL (Europhysics Letters)
Дата:
2004-02-01
Аннотация:
The first-principles SIC-LSD theory is utilized to study electronic, magnetic and orbital phenomena in LaMnO<sub>3</sub>. The correct ground state is found, which is antiferro orbitally ordered with the spin magnetic moments antiferromagnetically aligned. Jahn-Teller energies are found to be the largest energy scale. In addition, it is the Jahn-Teller interaction which is the dominant effect in realizing orbital order, and the electronic effects alone do not suffice.
201.5Кб