All-electron mixed-basis calculation of structurally optimized titanium nitride clusters

Materials Transactions

Volumn 43, Issue 3, 2002, Pages 482-484

  Bae, Young Cho ^a   Osanai, Hiroki ^a   Ohno, Kaoru ^a   Sluiter, Marcel ^a   Kawazoe, Yoshiyuki ^a  

^a CODEC Co Ltd ^*  (Japan)

Author keywords

Ab initio; Conjugate gradient method; Electronic states; Electronic structure; Nano cluster

Indexed keywords

APPROXIMATION THEORY; EIGENVALUES AND EIGENFUNCTIONS; ELECTRON ENERGY LEVELS; ELECTRONIC STRUCTURE; HAMILTONIANS; MOLECULAR DYNAMICS; NUMERICAL METHODS; PROBABILITY DENSITY FUNCTION; SILICON NITRIDE;

AB INITIO TOTAL ENERGY CALCULATIONS; ALL ELECTRON MIXED BASIS CALCULATION; CONJUGATE GRADIENT METHOD; LOCAL DENSITY APPROXIMATION; TITANIUM NITRIDE CLUSTERS;

TITANIUM NITRIDE;

EID: 0036505971     PISSN: 13459678     EISSN: None     Source Type: Journal    
DOI: 10.2320/matertrans.43.482     Document Type: Article

References (17)