Elsässer, C.C.ElsässerElsässer, T.T.Elsässer2022-03-032022-03-032005https://publica.fraunhofer.de/handle/publica/20848810.1111/j.1551-2916.2004.00056.xThe rhombohedral twin boundary of Corundum is a useful model interface for a theoretical study of codoping and grain-boundary cosegregation of substitutional aliovalent and isovalent cations in Alumina ceramics. This highly ordered interface exemplifies (a) a computational ab initio analysis of electronic structures and total energies by means of the density functional theory, and (b) detailed microsopic insights into fundamental mechanisms of structure and bonding at interfaces related to subsitutional cation impurities and dopants. The rhomboh edral twin boundary of Corundum is a useful model interface for a theoretical study of codoping and grain-boundary cosegregation of substitutional aliovalent and isovalent cations in Alumina ceramics. This highly ordered interface exemplifies (a) a computational ab initio analysis of electronic structures and total energies by means of the density functional theory, and (b) detailed microsopic insights into fundamental mechanisms of structure and bonding at interfaces related to subsitutional cation impurities and dopants. The rhombohedral twin boundary of Corundum is a useful model interface for a theoretical study of codoping and grain-boundary cosegregation of substitutional aliovalent and isovalent cations in Alumina ceramics. This highly ordered interface exemplifies (a) a computational ab initio analysis of electronic structures and total energies by means of the density functional theory, and (b) detailed microsopic insights into fundamental mechanisms of structure and bonding at interfaces related to subsitutional cation impurities and dopants.enalloys density functional theorycomputation methodologylocal moments in compounds and alloys531620666journal article