A. V. Kuklin, A. A. Kuzubov, N. S. Elyseeva, F. N. Tomilin, A. S. Fedorov, P.O. Krasnov, “Theoretical investigation of the structure and properties of the VN(111) monolayer on the MgO(111) surface”, Fizika Tverdogo Tela, 2014, Volume 56, Issue 2,Pages <nobr>230

Metals

Theoretical investigation of the structure and properties of the VN(111) monolayer on the MgO(111) surface

A. V. Kuklin^a, A. A. Kuzubov^abc, N. S. Elyseeva^ab, F. N. Tomilin^b, A. S. Fedorov^b, P.O. Krasnov^bc

^a Siberian Federal University, Krasnoyarsk
^b L. V. Kirensky Institute of Physics, Siberian Branch of the Russian Academy of Sciences, Krasnoyarsk
^c Siberian State Technological University, Krasnoyarsk

Abstract: The VN(111) monolayer on the MgO(111) surface has been simulated and optimized in terms of the density functional theory (DFT) calculations. The most favorable arrangement of vanadium nitride on the surface of the magnesium oxide plate has been found. The band structure and densities of states for the VN(111) monolayer have been calculated. It has been concluded based on the densities of states for the VN monolayer on the MgO surface that this structure exhibits properties of a diluted magnetic semiconductor.

Received: 29.05.2013
Accepted: 26.06.2013