Structural evolution and electronic mechanism for KBH4 phase transition from first-principles calculations
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© 2014 Elsevier B.V. All rights reserved. The structural evolution and electronic mechanism for KBH4 phase transition have been systematically investigated using first-principles calculations. The present results demonstrate experimentally observed stability order of α-KBH4 > β-KBH4 > γ-KBH4, and the predicted transition pressure at 0 K for cubic → tetragonal → orthorhombic phase transformation agrees reasonably with experimental measure. The atomic process indicates that KBH4 structural evolution is closely related to rotation and deformation of [BH4]- clusters as well as shift of [BH4]- clusters and K atoms. Along with phase transformation, the band gap of KBH4 narrows, the B-H covalent bond weakens while K-H interaction enhances, the K-K anti-bonding and coulomb repulsion are also stronger.
author list (cited authors)
Wu, D., Wang, H., Shao, L., Wei, L., & Tang, B.
complete list of authors
Wu, Dong-Hai||Wang, Hai-Chen||Shao, Lin||Wei, Liu-Ting||Tang, Bi-Yu