By using the zone method of a linear combination of plane waves for the super-cell model, a study was made of the energy and electron states of material with intrinsic point defects: VBe+Bei. The most stable among the considered configurations of defects were vacancies and interstitial atoms, Bei, which occupied octahedral positions at R(VBe-Bei); separated by 3.15 to 3.35. Depending upon the defect configuration, the forbidden gap could change by 0.4 to 2.4eV.

Intrinsic Point Defects and Electron-Energetic Characteristics of Hexagonal Monoxide of Beryllium. A.A.Sofronov, M.A.Gorbunova, Y.N.Makurin, V.S.Kiiko, A.L.Ivanovskii: Journal of Structural Chemistry, 2006, 47[4], 760-3