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

Author

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  • Naveen Weerasekera
  • Siyua Cao
  • Laksman Perera

Abstract

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.

Suggested Citation

  • Naveen Weerasekera & Siyua Cao & Laksman Perera, 2022. "Functional Property Evaluation of Crystalline Materials using Density Functional Theory: A Review," European Journal of Applied Physics, European Open Science, vol. 4(1), pages 19-26, January.
    • Handle: RePEc:epw:physic:v:4:y:2022:i:1:id:11142
    DOI: 10.24018/ejphysics.2022.4.1.142
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    Cited by:

    1. Naveen Weerasekera & Siyua Cao & Dawa Ram Shingdon, 2022. "Phase Field Modeling of Ghost Diffusion in Sn-Ag-Cu Solder Joints," European Journal of Applied Physics, European Open Science, vol. 4(2), pages 28-34, March.
    2. Siyua Cao & Naveen Weerasekera & Dawa Ram Shingdan & Ahmed Ijaz Abdulla, 2022. "Understanding Precipitate Growth Kinetics at Ultra-High Hydrostatic Pressures," European Journal of Applied Physics, European Open Science, vol. 4(3), pages 3-14, May.
    3. Alena Žofková & Heather Mark & Naveen Weerasekera, 2022. "Solid State Heat Pipe Based Waste Heat Recovery System for Domestic Power Generation at Local Energy Emergencies," European Journal of Energy Research, European Open Science, vol. 2(3), pages 23-27, May.

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