### Abstract

A review is given of recent developments in which first-principles electronic-structure calculations have been used to determine, with chemical specificity, the structural properties of cubic perovskite materials. Direct application of these methods can be used to determine the ground-state (zero-temperature) distorted structure, the lattice vibrational properties in harmonic and anharmonic order, and dielectric properties such as Born effective charges and piezoelectric constants. By the indirect construction of model effective Hamiltonians and the fitting of these to the first-principles results, one can obtain (in most cases) the correct sequence of ferroelectric and/or antiferrodistortive structural phase transitions, with predicted transition temperatures typically within 30% of the experimental ones. Prospects for the application of these approaches to solid-solution ferroelectrics, to the study of finite-temperature piezoelectric properties, and to ferroelectrics in confined geometries, are briefly discussed.

Original language | English (US) |
---|---|

Journal | Journal of the Korean Physical Society |

Volume | 32 |

Issue number | SUPPL. 1 |

State | Published - Feb 1 1998 |

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### All Science Journal Classification (ASJC) codes

- Physics and Astronomy(all)

### Cite this

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*Journal of the Korean Physical Society*, vol. 32, no. SUPPL. 1.

**First-principles theory of structural phase transitions in cubic perovskites.** / Vanderbilt, David.

Research output: Contribution to journal › Article

TY - JOUR

T1 - First-principles theory of structural phase transitions in cubic perovskites

AU - Vanderbilt, David

PY - 1998/2/1

Y1 - 1998/2/1

N2 - A review is given of recent developments in which first-principles electronic-structure calculations have been used to determine, with chemical specificity, the structural properties of cubic perovskite materials. Direct application of these methods can be used to determine the ground-state (zero-temperature) distorted structure, the lattice vibrational properties in harmonic and anharmonic order, and dielectric properties such as Born effective charges and piezoelectric constants. By the indirect construction of model effective Hamiltonians and the fitting of these to the first-principles results, one can obtain (in most cases) the correct sequence of ferroelectric and/or antiferrodistortive structural phase transitions, with predicted transition temperatures typically within 30% of the experimental ones. Prospects for the application of these approaches to solid-solution ferroelectrics, to the study of finite-temperature piezoelectric properties, and to ferroelectrics in confined geometries, are briefly discussed.

AB - A review is given of recent developments in which first-principles electronic-structure calculations have been used to determine, with chemical specificity, the structural properties of cubic perovskite materials. Direct application of these methods can be used to determine the ground-state (zero-temperature) distorted structure, the lattice vibrational properties in harmonic and anharmonic order, and dielectric properties such as Born effective charges and piezoelectric constants. By the indirect construction of model effective Hamiltonians and the fitting of these to the first-principles results, one can obtain (in most cases) the correct sequence of ferroelectric and/or antiferrodistortive structural phase transitions, with predicted transition temperatures typically within 30% of the experimental ones. Prospects for the application of these approaches to solid-solution ferroelectrics, to the study of finite-temperature piezoelectric properties, and to ferroelectrics in confined geometries, are briefly discussed.

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M3 - Article

AN - SCOPUS:0032349150

VL - 32

JO - Journal of the Korean Physical Society

JF - Journal of the Korean Physical Society

SN - 0374-4884

IS - SUPPL. 1

ER -