| CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES |
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Vibrational properties of cagelike diamondoid nitrogen at high pressure |
| Wang Hui (王翚) |
| Department of Physics, Fudan University, Shanghai 200433, China |
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Abstract Under high pressure, a cagelike diamondoid nitrogen structure was lately discovered by first-principles structure researches. This newly proposed structure is very unique and has not been observed in any other element. Using density-functional calculations, we study the pressure effect on its vibrational properties. The Born effective charges are calculated, and the resulting LO-TO splittings of certain infrared active modes are beyond 20 cm-1. We depict the Γ-point vibrational modes and find the breathing mode, rotational mode, and shearing mode. Frequencies of all the optical modes increase with pressure increasing. Moreover, the relation between the breathing mode frequency and the nitrogen cage diameter is discussed in detail. Our calculation results give a deeper insight into the vibrational properties of the cagelike diamondoid nitrogen.
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Received: 18 March 2013
Revised: 03 May 2013
Accepted manuscript online:
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PACS:
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63.20.dk
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(First-principles theory)
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61.50.Ah
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(Theory of crystal structure, crystal symmetry; calculations and modeling)
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61.66.Bi
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(Elemental solids)
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Corresponding Authors:
Wang Hui
E-mail: nkxirainbow@gmail.com
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Cite this article:
Wang Hui (王翚) Vibrational properties of cagelike diamondoid nitrogen at high pressure 2013 Chin. Phys. B 22 086301
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