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Title: An insight into evolution of electronic, magnetic, optical, and vibrational properties of ultrathin Pd nanowires
Authors: Singh P.
Bala A.
Nautiyal, Tashi
Auluck S.
Published in: Journal of Nanoparticle Research
Abstract: We have studied evolution of the electronic, magnetic, optical, and vibrational properties of Pd nanowires (NWs) as we go from linear chains (LCs) (the ideal one-dimensional structure) to zigzag (ZZ) structure to 2 × 2 NWs. The 2 × 2 structure is found to be more stable and stiff, as compared to the LCs and ZZ NWs, with promising and versatile optical and vibrational properties. This 2 × 2 structure, built from the stacking of face-centered cubic (110) planes, has already been observed experimentally for silver NWs. Our calculations, which include relaxation of atomic positions, show that on stretching 2 × 2 NWs undergo a structural change from (110) stacking to a more symmetric (001) stacking, which culminates into a metastable state with stable magnetism. Furthermore, inclusion of spin orbit coupling beautifully illustrates its impact on the atomic magnetic moments in 2 × 2 NWs. Structure dependence of the axial anisotropy and azimuthal anisotropy is nicely brought out on comparison for the three structures. The charge density plots show charge accumulation transverse to NW axis for 2 × 2 NWs, consistent with their one-dimensional nature. A late start of the optical response, to the electric field perpendicular to the wire axis, indicates that well-aligned ultrathin Pd wires can effectively be used as polarizers of the light. Our systematic study also resolves discrepancies in the previous reports on Pd ZZ NWs. © 2013 Springer Science+Business Media Dordrecht.
Citation: Journal of Nanoparticle Research (2013), 15(7): -
Issue Date: 2013
Keywords: Electronic, magnetic, optical, and vibrational properties
Heat capacity
Magnetocrystalline anisotropy
ISSN: 13880764
Author Scopus IDs: 55649567456
Author Affiliations: Singh, P., Department of Physics, Indian Institute of Technology Roorkee, Roorkee 247667, India, Department of Physics, Indian Institute of Technology Kanpur, Kanpur 208016, India
Bala, A., 112-B, Mapple-II, Gulmohar Enclave, Nehru Nagar-III, Ghaziabad 201001, India
Nautiyal, T., Department of Physics, Indian Institute of Technology Roorkee, Roorkee 247667, India
Auluck, S., CSIR, National Physical Laboratory, Dr. K. S. Krishnan Marg, New Delhi 110012, India
Funding Details: Acknowledgments Computational work is supported by the Department of Science and Technology (DST), India, through the project grant No. SR/S2/CMP-29/2005 and through computing resources provided by High Performance Computing Facility at the Inter University Accelerator Centre (IUAC), New Delhi, India. Computing facility provided by Institute Computer Centre, IIT, Roorkee, is highly appreciated. Help from Prof. Tulika Maitra in the course of this work is also gratefully acknowledged. Prof. Sushil Auluck would like to thank CSIR-National Physical Laboratory, New Delhi, India, for financial assistance.
Corresponding Author: Nautiyal, T.; Department of Physics, Indian Institute of Technology Roorkee, Roorkee 247667, India; email:
Appears in Collections:Journal Publications [PH]

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