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From Electronic Structure To Thermodynamics

Published online by Cambridge University Press:  26 February 2011

Giovanni B. Bachelet
Giovanni B. Bachelet*
Affiliation:
Centro Studi del CNR e Dipartimento di Fisica dell'Universita’ di Trento, 1-38050 POVO TN, Italy
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Abstract

A simple way to extend the remarkable results of Density Functional calculations to finite-temperature properties of materials is the quasi-harmonic theory of Lattice Dynamics. In this framework a thermodynamically consistent theory needs the complete phonon spectrum for a large periodic system (30–100 atoms/cell) at many different volumes, which poses severe practical limitations. In this paper I present the application to a semiconducting system of a method recently proposed by Bachelet and De Lorenzi to overcome these limitations. Based on low-temperature Molecular-Dynamics trajectories (now possible from first principles for semiconducting systems according to the method of Car and Parrinello), the method is shown to provide accurate dynamical matrices for an 8-atom silicon supercell. Such a successful, preliminary test, together with the fact that for larger and/or lower-symmetry systems the computational effort required by the “trajectory approach” is lower than traditional frozen-phonon or force-constant techniques, suggests its use in the determination of dynamical matrices of larger defect or amorphous systems, and thus in the study of their thermodynamics from first principles.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 104 , 1987 , 13
Copyright
Copyright © Materials Research Society 1988

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References

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