Finite-Temperature Properties of <span class="aps-inline-formula"><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><mi>Pb</mi><mo>(</mo><mrow><msub><mrow><mrow><msub><mrow><mi>Zr</mi></mrow><mrow><mn>1</mn><mo>−</mo><mi mathvariant="italic">x</mi></mrow></msub></mrow><mi>Ti</mi></mrow><mrow><mi mathvariant="italic">x</mi></mrow></msub></mrow><mo>)</mo><mrow><msub><mrow><mi>O</mi></mrow><mrow><mn>3</mn></mrow></msub></mrow></math></span> Alloys from First Principles

L. Bellaiche; Alberto García; David Vanderbilt

doi:10.1103/PhysRevLett.84.5427

Finite-Temperature Properties of $Pb ({{Zr}_{1 - x} Ti}_{x}) O_{3}$ Alloys from First Principles

L. Bellaiche, Alberto García, and David Vanderbilt

Phys. Rev. Lett. 84, 5427 – Published 5 June 2000

Abstract

A first-principles-derived approach is developed to study finite-temperature properties of $Pb ({Zr}_{1 - x} T i_{x}) O_{3}$ (PZT) solid solutions near the morphotropic phase boundary (MPB). Structural and piezoelectric predictions are in excellent agreement with experimental data and direct first-principles results. A low-temperature monoclinic phase is confirmed to exist, and is demonstrated to act as a bridge between the well-known tetragonal and rhombohedral phases delimiting the MPB. A successful explanation for the large piezoelectricity found in PZT ceramics is also provided.

Received 4 January 2000

DOI:https://doi.org/10.1103/PhysRevLett.84.5427

Authors & Affiliations

L. Bellaiche¹, Alberto García², and David Vanderbilt³

¹Physics Department, University of Arkansas, Fayetteville, Arkansas 72701
²Departamento de Fisica Aplicada II, Universidad del Pais Vasco, Apartado 644, 48080 Bilbao, Spain
³Center for Materials Theory, Department of Physics and Astronomy, Rutgers University, Piscataway, New Jersey 08855-0849