First-principles lattice dynamics, thermodynamics, and elasticity of Cr 2O 3

Yi Wang; Huazhi Fang; Chelsey L. Zacherl; Zhigang Mei; Shunli Shang; Long Qing Chen; Paul D. Jablonski; Zi Kui Liu

doi:10.1016/j.susc.2012.05.006

First-principles lattice dynamics, thermodynamics, and elasticity of Cr ₂O ₃

Yi Wang
, Huazhi Fang
, Chelsey L. Zacherl
, Zhigang Mei
, Shunli Shang
, Long Qing Chen
, Paul D. Jablonski
, Zi Kui Liu

Materials Science and Engineering

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

71 Scopus citations

Abstract

We present the calculation of the lattice dynamics of chromia (Cr ₂O ₃), a typical Mott-Hubbard insulator, employing the first-principles density functional theory plus U approach. We first report the phonon dispersions at the theoretical equilibrium volume. Then the phonon density-of-states is calculated as a function of volume. Finally, the atomic volume, heat capacity, linear thermal expansion coefficient, bulk modulus, Grüneisen constant, and elastic constants are calculated as functions of temperature.

Original language	English (US)
Pages (from-to)	1422-1425
Number of pages	4
Journal	Surface Science
Volume	606
Issue number	17-18
DOIs	https://doi.org/10.1016/j.susc.2012.05.006
State	Published - Sep 2012

All Science Journal Classification (ASJC) codes

Condensed Matter Physics
Surfaces and Interfaces
Surfaces, Coatings and Films
Materials Chemistry

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10.1016/j.susc.2012.05.006

Cite this

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title = "First-principles lattice dynamics, thermodynamics, and elasticity of Cr 2O 3 ",

abstract = "We present the calculation of the lattice dynamics of chromia (Cr 2O 3), a typical Mott-Hubbard insulator, employing the first-principles density functional theory plus U approach. We first report the phonon dispersions at the theoretical equilibrium volume. Then the phonon density-of-states is calculated as a function of volume. Finally, the atomic volume, heat capacity, linear thermal expansion coefficient, bulk modulus, Gr{\"u}neisen constant, and elastic constants are calculated as functions of temperature.",

author = "Yi Wang and Huazhi Fang and Zacherl, \{Chelsey L.\} and Zhigang Mei and Shunli Shang and Chen, \{Long Qing\} and Jablonski, \{Paul D.\} and Liu, \{Zi Kui\}",

note = "Funding Information: This work was supported financially by the National Energy Technology Laboratory (grant no. 2010-SC-RES-30033026 and the RES contract DE-FE00400 in Turbines) in the United States, DOE Basic Sciences under grant no. DOE DE-FG02-07ER46417 (Yi Wang and Chen), and in part supported by instrumentation funded by the National Science Foundation through grant OCI-0821527 . Calculations were also conducted at the National Energy Research Scientific Computing Center, which is supported by the Office of Science of the U.S. Department of Energy under contract no. DE-AC02-05CH11231 .",

year = "2012",

month = sep,

doi = "10.1016/j.susc.2012.05.006",

language = "English (US)",

volume = "606",

pages = "1422--1425",

journal = "Surface Science",

issn = "0039-6028",

publisher = "Elsevier BV",

number = "17-18",

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TY - JOUR

T1 - First-principles lattice dynamics, thermodynamics, and elasticity of Cr 2O 3

AU - Wang, Yi

AU - Fang, Huazhi

AU - Zacherl, Chelsey L.

AU - Mei, Zhigang

AU - Shang, Shunli

AU - Chen, Long Qing

AU - Jablonski, Paul D.

AU - Liu, Zi Kui

N1 - Funding Information: This work was supported financially by the National Energy Technology Laboratory (grant no. 2010-SC-RES-30033026 and the RES contract DE-FE00400 in Turbines) in the United States, DOE Basic Sciences under grant no. DOE DE-FG02-07ER46417 (Yi Wang and Chen), and in part supported by instrumentation funded by the National Science Foundation through grant OCI-0821527 . Calculations were also conducted at the National Energy Research Scientific Computing Center, which is supported by the Office of Science of the U.S. Department of Energy under contract no. DE-AC02-05CH11231 .

PY - 2012/9

Y1 - 2012/9

N2 - We present the calculation of the lattice dynamics of chromia (Cr 2O 3), a typical Mott-Hubbard insulator, employing the first-principles density functional theory plus U approach. We first report the phonon dispersions at the theoretical equilibrium volume. Then the phonon density-of-states is calculated as a function of volume. Finally, the atomic volume, heat capacity, linear thermal expansion coefficient, bulk modulus, Grüneisen constant, and elastic constants are calculated as functions of temperature.

AB - We present the calculation of the lattice dynamics of chromia (Cr 2O 3), a typical Mott-Hubbard insulator, employing the first-principles density functional theory plus U approach. We first report the phonon dispersions at the theoretical equilibrium volume. Then the phonon density-of-states is calculated as a function of volume. Finally, the atomic volume, heat capacity, linear thermal expansion coefficient, bulk modulus, Grüneisen constant, and elastic constants are calculated as functions of temperature.

UR - https://www.scopus.com/pages/publications/84862686658

UR - https://www.scopus.com/pages/publications/84862686658#tab=citedBy

U2 - 10.1016/j.susc.2012.05.006

DO - 10.1016/j.susc.2012.05.006

M3 - Article

AN - SCOPUS:84862686658

SN - 0039-6028

VL - 606

SP - 1422

EP - 1425

JO - Surface Science

JF - Surface Science

IS - 17-18

ER -

First-principles lattice dynamics, thermodynamics, and elasticity of Cr ₂O ₃

Abstract

All Science Journal Classification (ASJC) codes

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