First principle calculation of structural, elastic and electronic properties of XHfO3 (X = Ba, Sr)

Xiao Yu; Xiao Guang Luo; Gui Feng Chen; Jun Shen; Yang Xian Li

First principle calculation of structural, elastic and electronic properties of XHfO₃ (X = Ba, Sr)

Xiao Yu^*, Xiao Guang Luo, Gui Feng Chen, Jun Shen, Yang Xian Li

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

31 Citations (Scopus)

Abstract

Perovskite-type BaHfO₃ and SrHfO₃ are studied using the first principle density functional method. The lattice parameters, elastic constants, bulk and shear moduli, density of states, band structures and charge densities of BaHfO₃ and SrHfO₃ are calculated after structural relaxation. The calculation results show that both BaHfO₃ and SrHfO₃ are indirect semiconductors with relatively higher bulk moduli. In the unit cell, the ionic bond is formed between Sr (Ba) atom and HfO₃, while the covalent bond is formed between Hf atom and O atom.

Original language	English
Pages (from-to)	5366-5370
Number of pages	5
Journal	Wuli Xuebao/Acta Physica Sinica
Volume	56
Issue number	9
Publication status	Published - Sept 2007
Externally published	Yes

Keywords

Bulk modulus
First principle
Perovskite structure
Valence-bond

Cite this

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title = "First principle calculation of structural, elastic and electronic properties of XHfO3 (X = Ba, Sr)",

abstract = "Perovskite-type BaHfO3 and SrHfO3 are studied using the first principle density functional method. The lattice parameters, elastic constants, bulk and shear moduli, density of states, band structures and charge densities of BaHfO3 and SrHfO3 are calculated after structural relaxation. The calculation results show that both BaHfO3 and SrHfO3 are indirect semiconductors with relatively higher bulk moduli. In the unit cell, the ionic bond is formed between Sr (Ba) atom and HfO3, while the covalent bond is formed between Hf atom and O atom.",

keywords = "Bulk modulus, First principle, Perovskite structure, Valence-bond",

author = "Xiao Yu and Luo, {Xiao Guang} and Chen, {Gui Feng} and Jun Shen and Li, {Yang Xian}",

year = "2007",

month = sep,

language = "English",

volume = "56",

pages = "5366--5370",

journal = "Wuli Xuebao/Acta Physica Sinica",

issn = "1000-3290",

publisher = "Institute of Physics, Chinese Academy of Sciences",

number = "9",

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TY - JOUR

T1 - First principle calculation of structural, elastic and electronic properties of XHfO3 (X = Ba, Sr)

AU - Yu, Xiao

AU - Luo, Xiao Guang

AU - Chen, Gui Feng

AU - Shen, Jun

AU - Li, Yang Xian

PY - 2007/9

Y1 - 2007/9

N2 - Perovskite-type BaHfO3 and SrHfO3 are studied using the first principle density functional method. The lattice parameters, elastic constants, bulk and shear moduli, density of states, band structures and charge densities of BaHfO3 and SrHfO3 are calculated after structural relaxation. The calculation results show that both BaHfO3 and SrHfO3 are indirect semiconductors with relatively higher bulk moduli. In the unit cell, the ionic bond is formed between Sr (Ba) atom and HfO3, while the covalent bond is formed between Hf atom and O atom.

AB - Perovskite-type BaHfO3 and SrHfO3 are studied using the first principle density functional method. The lattice parameters, elastic constants, bulk and shear moduli, density of states, band structures and charge densities of BaHfO3 and SrHfO3 are calculated after structural relaxation. The calculation results show that both BaHfO3 and SrHfO3 are indirect semiconductors with relatively higher bulk moduli. In the unit cell, the ionic bond is formed between Sr (Ba) atom and HfO3, while the covalent bond is formed between Hf atom and O atom.

KW - Bulk modulus

KW - First principle

KW - Perovskite structure

KW - Valence-bond

UR - http://www.scopus.com/inward/record.url?scp=34548650200&partnerID=8YFLogxK

M3 - Article

AN - SCOPUS:34548650200

SN - 1000-3290

VL - 56

SP - 5366

EP - 5370

JO - Wuli Xuebao/Acta Physica Sinica

JF - Wuli Xuebao/Acta Physica Sinica

IS - 9

ER -

First principle calculation of structural, elastic and electronic properties of XHfO₃ (X = Ba, Sr)

Abstract

Keywords

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