Article ID Journal Published Year Pages File Type
5380097 Chemical Physics Letters 2015 4 Pages PDF
Abstract

- The predicted phase transition pressure agrees well with experimental measure.
- The structural evolution of KBH4 is associated with rotation of [BH4]− cluster.
- The band gap narrows somewhat along with phase transition.
- The BH covalent bond weakens while KH interaction increases from α → β → γ phase.
- The KK anti-bonding and coulomb repulsion are stronger during phase transition.
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
Preview
Structural evolution and electronic mechanism for KBH4 phase transition from first-principles calculations
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