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Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids

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Communication: Designed diamond ground state via optimized isotropic monotonic pair potentials.

É Marcotte¹, F H Stillinger, Salvatore Torquato

¹Department of Physics, Princeton University, Princeton, New Jersey 08544, USA.

The Journal of Chemical Physics

|February 22, 2013

Summary

Researchers developed optimized pair potentials for the diamond crystal structure, stable across a wide pressure range. Cooling disordered systems with these potentials often yields the diamond state, indicating a robust global energy minimum.

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Area of Science:

Condensed matter physics
Materials science
Computational chemistry

Background:

Designing materials with specific crystal structures is crucial for technological applications.
Understanding the relationship between interatomic potentials and material stability is a fundamental challenge.

Purpose of the Study:

To develop optimized isotropic, monotonic pair potentials for achieving the diamond crystal structure as the classical ground state.
To determine the stability range of the diamond crystal and identify other potential ground states under varying pressures.
To investigate the basin size of the global energy minimum for the diamond crystal.

Main Methods:

Application of inverse statistical-mechanical methods to derive pair potentials.
Computational simulations to determine ground-state phase diagrams.
Analysis of phonon spectra to ensure experimental realizability.

Main Results:

A simple family of optimized pair potentials was identified, favoring the diamond crystal structure over an extended pressure range.
The ground-state phase diagram revealed transitions to other crystal structures outside the diamond stability region.
Cooling disordered configurations often resulted in the diamond crystal, demonstrating a large capture basin for the global minimum.

Conclusions:

The developed potentials offer a route to designing materials with the diamond crystal structure.
The study highlights the importance of potential optimization for controlling material properties.
The broad energy basin suggests robustness in achieving the desired diamond ground state.