Home – Home – Jornals – Journal of Structural Chemistry 2010 number 5

The ab initio pseudopotential method (VASP package) within the gradient approximation (GGA) for the exchange-correlation potential is used to study the effect of Li and Na substitution for Be atoms on the electronic and magnetic properties of wurtzite-like beryllium monoxide BeO with an impurity concentration of 0.028. When Li impurity is introduced into ВеО, the system is found to remain non-magnetic. At the same time, the BeO:Na system adopts magnetic moments (~0.8 μ_В per cell) through the spin polarization of the 2р-state of oxygen atoms surrounding the impurity center. After lithium incorporation into ВеО, the spectrum of ВеО:Li becomes metal-like, while the introduction of sodium results in the magnetic semimetal type of the ВеО:Na spectrum.