Research Article

Functional Property Evaluation of Crystalline Materials using Density Functional Theory: A Review

Naveen Weerasekera
University of Louisville, USA
* Corresponding author
Siyua Cao
Portland State University, USA
Laksman Perera
University of Colombo, Sri Lanka
DOI icon 10.24018/ejphysics.2022.4.1.142

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Submitted 2021-12-12
Published 2022-01-13

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Article Main Content

In this paper, utilization of density functional theory (DFT) to obtain mechanical, electrical and thermal properties of crystalline materials are reviewed. DFT has resulted as an efficient tool for predicting ground states of many body systems thus aiding in resolving dispersion spectrums of complex atomic arrangements where solution by traditional Schr dinger (SH) equation is infeasible. Great success has been reported by previous researchers on utilizing DFT for functional property predictions of crystalline solids.

Keywords: Density functional theory, crystalline solid, elastic property, thermal property, electrical property

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