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Author:

Deng Yang (Deng Yang.) | Wang Ru-Zhi (Wang Ru-Zhi.) (Scholars:王如志) | Xu Li-Chun (Xu Li-Chun.) | Fang Hui (Fang Hui.) | Yan Hui (Yan Hui.)

Indexed by:

Scopus SCIE PKU CSCD

Abstract:

The high-pressure behaviors of crystalline (Ba0.5Sr0.5) TiO3 (BST) are investigated, using the first-principles calculations based on the density functional theory. The results show that as pressure increases, the band gap of BST first increases and peaks at around 55 GPa, and then gradually decreases. The analysis of density of states shows that in the low-pressure region (0 < P < 55 GPa); the increase in band gap is due to the formation of anti-bonding states and bonding states in the conduction band and valence band, respectively. In the high-pressure region (P > 55 GPa), the delocalization phenomenon in dominant due to the fact that the delocaligation action exceeds the force of bonding state and anti-bonding state, which results in the decrease of the band gap.

Keyword:

(Ba0.5Sr0.5) TiO3 (BST) high-pressure band gap first-principle

Author Community:

  • [ 1 ] [Deng Yang]Beijing Univ Technol, Coll Mat Sci & Engn, Lab Thin Film Mat, Beijing 100124, Peoples R China
  • [ 2 ] [Wang Ru-Zhi]Beijing Univ Technol, Coll Mat Sci & Engn, Lab Thin Film Mat, Beijing 100124, Peoples R China
  • [ 3 ] [Xu Li-Chun]Beijing Univ Technol, Coll Mat Sci & Engn, Lab Thin Film Mat, Beijing 100124, Peoples R China
  • [ 4 ] [Fang Hui]Beijing Univ Technol, Coll Mat Sci & Engn, Lab Thin Film Mat, Beijing 100124, Peoples R China
  • [ 5 ] [Yan Hui]Beijing Univ Technol, Coll Mat Sci & Engn, Lab Thin Film Mat, Beijing 100124, Peoples R China

Reprint Author's Address:

  • 王如志

    [Wang Ru-Zhi]Beijing Univ Technol, Coll Mat Sci & Engn, Lab Thin Film Mat, Beijing 100124, Peoples R China

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Source :

ACTA PHYSICA SINICA

ISSN: 1000-3290

Year: 2011

Issue: 11

Volume: 60

1 . 0 0 0

JCR@2022

ESI Discipline: PHYSICS;

JCR Journal Grade:2

CAS Journal Grade:4

Cited Count:

WoS CC Cited Count: 6

SCOPUS Cited Count:

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 6

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