Ab initiocalculations ofBaTiO3andPbTiO3(001) and (011) surface structures
نویسندگان
چکیده
منابع مشابه
Ab initio calculations of BaTiO3 and PbTiO3 (001) and (011) surface structures
We present and discuss the results of calculations of surface relaxations and rumplings for the 001 and 011 surfaces of BaTiO3 and PbTiO3 using a hybrid B3PW description of exchange and correlation. On the 001 surfaces, we consider both AO A=Ba or Pb and TiO2 terminations. In the former case, the surface AO layer is found to relax inward for both materials, while outward relaxations of all atom...
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ژورنال
عنوان ژورنال: Physical Review B
سال: 2007
ISSN: 1098-0121,1550-235X
DOI: 10.1103/physrevb.76.155439