2014 | 2013 | 2012 | 2011 | 2010 | 2009 | 2008 | 2007 | 2006 | 2005 | 2004 | 2003 | 2002 | 2001 | 2000 | 1999 | 1998 | 1997 | 1996 | 1995 | 1994 | 1993 | 1992 | 1991 | 1990 | 1989 | 1988 | 1987 | 1986 | 1985 | 1984 | 1983 | 1982 | 1981 | 1980 | 1979 | 1978 | 1977 | 1976 | 1975 | 1974 | 1973 | 1972 | 1971 | 1970 | 1969 | 1968 | 1967 | 1966 | 1965 | 1964 | 1963 | 1962 | 1961 | 500 | 76 | 0
Defect levels and hyperfine constants of hydrogen in beryllium oxide from hybrid-functional calculations and muonium spectroscopy
Authors: AG Marinopoulos, RC Vilão, RBL Vieira, HV Alberto, JM Gil, MV Yakushev, R Scheuermann, T Goko
Ref.: Philosophical Magazine 97, 2108-2128 (2017)
Abstract: The atomistic and electronic structures of isolated hydrogen states in BeO were studied by ab initio calculations and muonium spectroscopy (SR). Whereas standard density-functional theory with a semi-local GGA functional led to a detailed probing of all possible minimum-energy configurations of hydrogen further calculations with the hybrid HSE06 functional provided improved properties avoiding band-gap and self-interaction errors. Similarly to earlier findings for the other wide-gap alkaline-earth oxide, MgO, hydrogen in BeO is also predicted to be an amphoteric defect with the pinning level, E(+/-), positioned in the mid-gap region. Both donor and acceptor levels were found too deep in the gap to allow for hydrogen to act as a source of free carriers. Whereas, hydrogen in its positively-charged state, H+, adopts exclusively hydroxide-bond OH configurations, H0 and H- instead show a preference to occupy cage-like interstitial sites in the lattice. H0 in particular displays a multitude of minimum-energy configurations: its lowest-energy ground state resembles closely a trapped-atom state with a nearly spherical spin-density profile. In contrast to the strongly ionic MgO, H0 in BeO was further found to stabilise in additional higher-energy elongated-bond OH configurations whose existence should be traced to a partial covalent character of the Be–O bonding. Calculations of the proton-electron hyperfine coupling for all H0 states showed that the ground-state interstitial configuration is dominated by an isotropic hyperfine interaction with a magnitude very close to the vacuum value, a finding corroborated by the muSR-spectroscopy data.
