Phase Transition and Electronic Properties of LiBH4 via First-Principles Calculations

Hai Ping Wang

doi:10.4028/www.scientific.net/AMR.971-973.119

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HomeAdvanced Materials ResearchAdvanced Materials Research Vols. 971-973Phase Transition and Electronic Properties of...

Phase Transition and Electronic Properties of LiBH₄ via First-Principles Calculations

Abstract:

The transition phase and electronic properties of LiBH₄ were investigated by ab initio plane-wave pseudopotential density functional theory method. According to the theoretical calculation, the phase sequence Pnma → P2₁/c → Cc is obtained. The phase transitions Pnma → P2₁/c and P2₁/c → Cc are at the pressure of 1.64 GPa and 2.83 GPa, respectively, by total energy-volume data. As the pressure increases, the value of the band gap energy is reduced from 7.1 (Pnma) to 6.1 eV (Cc). Moreover, the electronic properties of the high pressure phases are discussed. The electronic properties are linked to the band gap energy, total (partly) density of states and atoms (bond) populations.

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Periodical:

Advanced Materials Research (Volumes 971-973)

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119-122

DOI:

https://doi.org/10.4028/www.scientific.net/AMR.971-973.119

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Online since:

June 2014

Authors:

Hai Ping Wang*

Keywords:

Electronic Properties, Generalized Gradient Approximation, Lithium Borohydride, Phase Transition

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