First-principles calculations of the atomic and electronic structure of SrZrO3 and PbZrO3 (001) and (011) surfaces

Journal of Physics Condensed Matter

Volumn 22, Issue 41, 2010, Pages

  Eglitis, R I ^a   Rohlfing, M ^b  

^a UNIVERSITY OF LATVIA   (Latvia)

^b UNIVERSITY OF OSNABRÜCK   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; COVALENCIES; ENERGY RANGES; EXCHANGE AND CORRELATION; EXPERIMENTAL VALUES; FIRST-PRINCIPLES CALCULATION; HYBRID DESCRIPTION; SECOND LAYER; SRZRO; SURFACE ENERGIES; SURFACE RUMPLING; UPPER LAYER;

CHEMICAL BONDS; CRYSTAL ATOMIC STRUCTURE; ELECTRONIC STRUCTURE; ENERGY GAP; INTERFACIAL ENERGY; LEAD; LEAD OXIDE; OPTICAL BAND GAPS; SURFACE CHEMISTRY; ZIRCONIUM; ZIRCONIUM ALLOYS;

ATOMS;

EID: 78349239272     PISSN: 09538984     EISSN: 1361648X     Source Type: Journal    
DOI: 10.1088/0953-8984/22/41/415901     Document Type: Article

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