Ce and La single-and double-substitutional defects in yttrium aluminum garnet: First-principles study

Journal of Physical Chemistry A

Volumn 115, Issue 5, 2011, Pages 815-823

  Muñoz García, Ana Belén ^a   Seijo, Luis ^a,b  

^a UNIVERSIDAD AUTÓNOMA DE MADRID   (Spain)

^b INSTITUTO NICOLÁS CABRERA   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

ANISOTROPIC EXPANSION; ATOMISTIC STRUCTURE; CO-DOPED; CO-DOPING; COORDINATION SPHERE; COVALENT BONDING; DENSITY FUNCTIONAL THEORY CALCULATIONS; FIRST-PRINCIPLES; FIRST-PRINCIPLES STUDY; IONIC RADIUS; LATTICE DISTORTIONS; OXYGEN ATOM; PERIODIC BOUNDARY CONDITIONS; S STATE; SUBSTITUTIONAL DEFECTS; YAG; YTTRIUM ALUMINUM GARNET;

ALUMINUM; DEFECTS; DENSITY FUNCTIONAL THEORY; ELECTRON MOBILITY; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; GARNETS; IMPURITIES; LATTICE MISMATCH; OXYGEN; SILICATE MINERALS; YTTRIUM; YTTRIUM ALLOYS;

LANTHANUM;

EID: 79851499255     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp108554j     Document Type: Article

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