Structural evolution and electronic mechanism for KBH4 phase transition from first-principles calculations Academic Article

abstract

• 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 -KBH4 > -KBH4 > -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.

authors

• Shao, Lin

published proceedings

• Chemical Physics Letters

author list (cited authors)

• Wu, D., Wang, H., Shao, L., Wei, L., & Tang, B.

citation count

• 0

complete list of authors

• Wu, Dong-Hai||Wang, Hai-Chen||Shao, Lin||Wei, Liu-Ting||Tang, Bi-Yu

publication date

• January 2015

publisher

• Elsevier  Publisher

published in

• CHEMICAL PHYSICS LETTERS  Journal

Digital Object Identifier (DOI)

• 10.1016/j.cplett.2014.12.029

start page

• 88

end page

• 91

volume

• 620

URL

• http://dx.doi.org/10.1016/j.cplett.2014.12.029