Ab-initio crystal structure prediction. A case study: NaBH4

Riccarda Caputo*, Adem Tekin

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

22 Citations (Scopus)

Abstract

Crystal structure prediction from first principles is still one of the most challenging and interesting issue in condensed matter science. we explored the potential energy surface of NaBH4 by a combined ab-initio approach, based on global structure optimizations and quantum chemistry. In particular, we used simulated annealing (SA) and density functional theory (DFT) calculations. The methodology enabled the identification of several local minima, of which the global minimum corresponded to the tetragonal ground-state structure (P42/nmc), and the prediction of higher energy stable structures, among them a monoclinic (Pm) one was identified to be 22.75 kJ/mol above the ground-state at T=298 K. In between, orthorhombic and cubic structures were recovered, in particular those with Pnma and F43m symmetries.

Original languageEnglish
Pages (from-to)1622-1630
Number of pages9
JournalJournal of Solid State Chemistry
Volume184
Issue number7
DOIs
Publication statusPublished - Jul 2011

Keywords

  • Crystal structure prediction
  • Density functional theory
  • Global optimizations
  • NaBH
  • Simulated annealing

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