Arrangement of La and vacancies in La2/3TiO3 predicted by first-principles density functional calculation with cluster expansion and Monte Carlo simulation

Journal of the Ceramic Society of Japan

Volumn 117, Issue 1368, 2009, Pages 911-916

  Nakayama, Masanobu ^a,b   Shirasawa, Atsushi ^c   Saito, Toshiya ^c  

^a TOKYO INSTITUTE OF TECHNOLOGY   (Japan)

^b NAGOYA INSTITUTE OF TECHNOLOGY   (Japan)

^c TOYOTA MOTOR CORPORATION   (Japan)

Author keywords

Cluster expansion; First principles calculation; La vacancy arrangement; Li ion conductor

Indexed keywords

CALCULATIONS; INTELLIGENT SYSTEMS; IONIC CONDUCTION IN SOLIDS; LITHIUM ALLOYS; LITHIUM-ION BATTERIES; MONTE CARLO METHODS;

CLUSTER EXPANSION; COMPUTATIONAL RESULTS; FIRST-PRINCIPLES CALCULATION; FIRST-PRINCIPLES DENSITY FUNCTIONAL CALCULATIONS; ION CONDUCTORS; LI SECONDARY BATTERIES; LITHIUM-ION TRANSPORT; NUDGED ELASTIC BAND METHODS;

LITHIUM;

EID: 68349133921     PISSN: 18820743     EISSN: 13486535     Source Type: Journal    
DOI: 10.2109/jcersj2.117.911     Document Type: Article

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