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Please use this identifier to cite or link to this item: http://repository.iitr.ac.in/handle/123456789/13499
Title: Anomalous behavior of mercury in one dimension: Density-functional calculations
Authors: Woo Y.K.
Nautiyal, Tashi
Suk J.Y.
Kim K.S.
Published in: Physical Review B - Condensed Matter and Materials Physics
Abstract: We have investigated the effect of reduction of dimensionality on Zn, Cd, and Hg. Our results show that Hg stands out with uncommon properties in one dimension (1D). The overall trend has been reported for systems of group 8-12 elements all of which continue to be metallic in 1D too, with the exception of Hg: the interatomic distance scohesive energy per bondd shows significant drop (rise) for all other systems at low dimensions. Hg linear chains settle for a larger interatomic distance, compared to the bulk or two-dimensional state, resulting in vanishing of the s-p band overlap robbing Hg of metallic property in 1D. Relativistic effects are shown to play a crucial role in this change of property. ©2005 The American Physical Society.
Citation: Physical Review B - Condensed Matter and Materials Physics (2005), 71(11): -
URI: https://doi.org/10.1103/PhysRevB.71.113104
http://repository.iitr.ac.in/handle/123456789/13499
Issue Date: 2005
ISSN: 10980121
Author Scopus IDs: 8228316200
6602903861
8228315900
36065821700
Author Affiliations: Woo, Y.K., National Creative Research Initiative Center for Superfunctional Materials, Department of Chemistry, Pohang University of Science and Technology, Pohang 790-784, South Korea
Nautiyal, T., National Creative Research Initiative Center for Superfunctional Materials, Department of Chemistry, Pohang University of Science and Technology, Pohang 790-784, South Korea, Department of Physics, Indian Institute of Technology, Roorkee-247 667, India
Suk, J.Y., National Creative Research Initiative Center for Superfunctional Materials, Department of Chemistry, Pohang University of Science and Technology, Pohang 790-784, South Korea, Department of Physics Education, Gyeongsang National Univ., Gyeongnam 660-701, South Korea
Kim, K.S., National Creative Research Initiative Center for Superfunctional Materials, Department of Chemistry, Pohang University of Science and Technology, Pohang 790-784, South Korea
Corresponding Author: Woo, Y.K.; National Creative Research Initiative Center for Superfunctional Materials, Department of Chemistry, Pohang University of Science and Technology, Pohang 790-784, South Korea
Appears in Collections:Journal Publications [PH]

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