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Open AccessEvolutionary computing and machine learning for discovering of low-energy defect configurations
Density functional theory (DFT) has become a standard tool for the study of point defects in materials. However, finding the most stable defective structures remains a very challenging task as it involves the ...
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Article
Open AccessHow dopants limit the ultrahigh thermal conductivity of boron arsenide: a first principles study
The promise enabled by boron arsenide’s (BAs) high thermal conductivity (κ) in power electronics cannot be assessed without taking into account the reduction incurred when do** the material. Using first princip...
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Open AccessDesigning high-performance layered thermoelectric materials through orbital engineering
Thermoelectric technology, which possesses potential application in recycling industrial waste heat as energy, calls for novel high-performance materials. The systematic exploration of novel thermoelectric mat...
