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

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

Research output: Contribution to journalArticlepeer-review

5 Citations (Scopus)


Ab initio total energy calculations based on the local density approximation (LDA) and the adiabatic approximation has attracted considerable attention as a conceptually new method. It is capable of describing dynamically the stability and reactivity of clusters, surfaces and bulk materials at finite temperatures, in principle, without using any adjustable parameters. Consequently, Ohno et al. have developed the all-electron mixed-basis approach which is applicable to the molecular dynamics of objects in any atomic environment. Titanium Nitride has unique features, such as self-lubricity, high wear resistance, high melting point, and high hardness, and the application to artificial bone and cutting tools, among others, is expected. We calculated optimized structures of titanium nitride micro clusters and compared these with silicon nitride which is tetravalent also. Both TiN2 and SiN2 clusters form isosceles triangles. The Ti-N bondlengths in TiN and TiN2 are much shorter than in the bulk.

Original languageEnglish
Pages (from-to)482-484
Number of pages3
JournalMaterials Transactions
Issue number3
Publication statusPublished - 2002 Mar


  • Ab initio
  • Conjugate gradient method
  • Electronic states
  • Electronic-structure
  • Nano cluster


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