Modeling and simulations of interface properties with first-principles electronic structure computations

DOI10.1002/MMA.2855MaRDI QIDQ2795223zbMATH OpenOpenAlexFDO

Authors Sanwu Wang, Yingdi Liu, Michael R. Halfmoon, Hongli Dang, Christine A. Rittenhouse, Darwin Shields, Wenhua Xue, Xin Liu

Publication date 18 March 2016

Published in Mathematical Methods in the Applied Sciences (Search for Journal in Brave)

Full work available at URL https://doi.org/10.1002/mma.2855

zbMATH Keywords

density functional theoryelectronic structurefirst-principles quantum-mechanical calculationshigh-temperature/high-power microelectronicsinterface modelingsilicon carbidesilicon dioxidewide gap semiconductors

Mathematics Subject Classification ID

Selfadjoint operator theory in quantum theory, including spectral analysis (81Q10) Many-body theory; quantum Hall effect (81V70) Statistical mechanics of solids (82D20) Statistical mechanics of semiconductors (82D37)

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Cites work

• Forces in Molecules

Cited in

(7)

• Advances in computational studies of energy materials
• Electronic structure calculations for inhomogeneous systems: Interfaces, surfaces, and nanocontacts
• THE MULTISCALE MODEL COMBINING ELASTIC THEORY WITH AB INITIO CALCULATIONS FOR METAL–CERAMIC INTERFACES
• Ab initio simulations of PbTe-CdTe nanostructures
• First principles simulation of surfaces and interfaces
• First principles study of oxygen defects in silicon
• First-principles calculations of the YBa\(_{2}\)Cu\(_{3}\)O\(_{7}\)/PrBa\(_{2}\)Cu\(_{3}\)O\(_{7}\) interface

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