ICAR Research Data Repository for Knowledge Management
Functional Property Evaluation of Crystalline Materials using Density Functional Theory: A Review
Harvard Dataverse (Africa Rice Center, Bioversity International, CCAFS, CIAT, IFPRI, IRRI and WorldFish)
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| Title |
Functional Property Evaluation of Crystalline Materials using Density Functional Theory: A Review
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| Identifier |
https://doi.org/10.7910/DVN/TKL46N
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| Creator |
Naveen Weerasekera
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| Publisher |
Harvard Dataverse
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| Description |
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 Schr𝒐̇dinger (SH) equation is infeasible. Great success has been reported by previous researchers on utilizing DFT for functional property predictions of crystalline solids.
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| Subject |
Engineering
Physics density functional theory crystalline solid elastic property thermal conductivity electrical conductivity specific heat capacity |
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| Contributor |
Weerasekera, Naveen D
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