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Article
How to verify the precision of density-functional-theory implementations via reproducible and universal workflows
Density-functional theory methods and codes adopting periodic boundary conditions are extensively used in condensed matter physics and materials science research. In 2016, their precision (how well properties ...
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Article
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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Article
Thermoelectric figure of merit and thermal conductivity of type-l clathrate alloy nanowires
Clathrates based on Si and Ge have very low lattice thermal conductivity (~1 W/m-K). This value can potentially be further reduced by alloying and nano-structuring. In this work, the thermal conductivity of Si...
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Article
Ab initio lattice thermal conductivity of bulk and thin-film α-AI2O3
The thermal conductivities (κ) of bulk and thin-film α-AI2O3 are calculated from first principles using both the local density approximation (LDA) and the generalized gradient approximation (GGA) to exchange and ...
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Article
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...
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X-ray and neutron studies of cis-enol systems at liquid helium temperatures
An important lesson learned from the studies of naphtazarin [2], benzoylacetone [8] and nitromalonamide has been that the detailed structure of these types of compounds can only be reliably determined by intro...
