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Atomic Structure

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All matter is composed of atoms, the smallest individual units of elements. Each atom is made up of three subatomic particles: protons, neutrons, and electrons. Together, these three particles account for the mass and the charge of an atom.The History of Atomic TheoryThe first person to propose that everything on Earth is made up of tiny particles was the Greek philosopher Democritus, around 450 B.C. He used the term atomos, Greek for “indivisible,” from which the modern term “atom” is derived.

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Anomalous properties in ferroelectrics induced by atomic ordering.

A M George¹, J Iñiguez, L Bellaiche

¹Physics Department, University of Arkansas, Fayetteville 72701, USA.

|September 7, 2001

Summary

Complex perovskite alloys exhibit significant dielectric and piezoelectric properties. Ab initio calculations reveal atomic rearrangements that lead to enhanced electromechanical responses and novel structural phases in these functional materials.

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Area of Science:

Materials Science
Solid State Physics
Computational Materials Science

Background:

Complex insulating perovskite alloys possess significant dielectric and piezoelectric properties.
Materials like (Ba1-xSrx)TiO3 and Lead Zirconate Titanate (PZT) are crucial in electronic devices.
Understanding the link between microscopic structure and anomalous properties is challenging.

Purpose of the Study:

To investigate atomic rearrangements in perovskite alloys.
To explore the potential for new functional materials with improved electromechanical properties.
To identify the microscopic mechanisms behind anomalous properties.

Main Methods:

Utilizing ab initio calculations.
Simulating atomic rearrangements within perovskite alloy structures.
Analyzing resulting electromechanical responses and structural phases.

Main Results:

Identified specific atomic rearrangements inducing large electromechanical responses.
Discovered unusual structural phases resulting from these rearrangements.
Elucidated the microscopic mechanisms responsible for these anomalies.

Conclusions:

Certain atomic rearrangements can simultaneously enhance electromechanical properties and create novel structural phases in perovskite alloys.
This research offers a pathway for developing advanced functional materials.
The findings provide fundamental insights into the structure-property relationships in perovskites.