Mastrikov, Yu. A., Kotomin, E. A., Heifets, E., Maier, J.
Combining GGA-plane wave approach as implemented into the VASP - 4.6.19 computer code with a slab model, we studied in detail the atomic and electronic structure of the LaMnO3 surfaces, in both cubic...
First-Principles Modelling of Oxide Surfaces and Their Reactivity (2006)
Kotomin, E. A., Zhukovskii, Yu. F., Mastrikov, Yu. A., Maier, J.
Comparative density-functional LCAO and plane-wave calculations of LaMnO3 surfaces (2005)
Evarestov, R. A., Kotomin, E. A., Mastrikov, Yu. A., Gryaznov, D., Heifets, E., Maier, J.
We compare two approaches to the atomic, electronic, and magnetic structures of LaMnO3 bulk and the (001), (110) surfaces—hybrid B3PW with optimized LCAO basis set (CRYSTAL-2003 code) and GGA-PW91...