First-principles study of hydrogen impurity in HgO

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We investigate the structural and electronic properties of hydrogen impurity in HgO through first-principles pseudo-potential total-energy calculations. The most stable position of the interstitial hydrogen is identified to be at the location between two O atoms, each of which is in two adjacent chains, forming a H-O bonding. Our electronic-structure calculations indicate that the interstitial hydrogen is a shallow-donor-type impurity. We also examined the formation enthalpy of the interstitial hydrogen. This indicates that HgO can be easily contaminated by H.
Publisher
KOREAN PHYSICAL SOC
Issue Date
2005-09
Language
English
Article Type
Article; Proceedings Paper
Keywords

ELECTRICAL-PROPERTIES; CRYSTAL-STRUCTURE; ZINC-OXIDE; PSEUDOPOTENTIALS; SHALLOW; ENERGY

Citation

JOURNAL OF THE KOREAN PHYSICAL SOCIETY, v.47, pp.S304 - S308

ISSN
0374-4884
URI
http://hdl.handle.net/10203/228695
Appears in Collection
NT-Journal Papers(저널논문)
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