Hekzagonal bor nitrürün metal interkalasyon bileşiklerinin elektronik ve örgü dinamik özelliklerinin ab inito yöntemle incelenmesi

Although hexagonal boron nitride(hBN) is quite similar to graphite structurally, it hasbeen very difficult to obtain any intercalation compound of hBN while there are hundreds ofgraphite intercalation compounds. We have investigated the possible intercalation of hBNby alkali atoms in the density functional theory framework by using pseudopotentials andplane-wave basis. The structural, electronic and lattice dynamical properties of hypotheticalhBN analogues of C$_3$Li, C$_6$Li, C$_6$Ca,(BN)$_3$Li, (BN)$_6$Li$_4$, (BN)$_3$Ca and copper intercalated (BN)$_3$Cu are calculated.We have found that althoughthe electronic structure, band structure and fermi surface of alkali intercalated hBN is verysimilar to that of alkali intercalated graphite, the lattice dynamics show a set of negativefrequency modes which indicate that alkali-intercalated hBN is not stable. Also there were no problem in structural and electronical structure calculations of Cu intercalated hBN but, $\Gamma$ point phnon calculations gives negative frequencies which indicates the structure is metastable.