First Principles Calculation of ε-Phase of Solid Oxygen

• Authors: K. Kamaruddin , A. Abedin , N. Zabidi , M. Yahya , M. Taib , A. Rosli
• Languages of publication: EN

Abstracts

EN

The electronic structures of ε-phase of solid oxygen (O₂)₄ are studied within the framework of density-functional theory. The intriguing molecule has been known to have magnetic properties at room temperature by applying pressure. Nevertheless, until now there was no evidence of band structure studied in the antiferromagnetic behaviour of (O₂)₄. We report a comparison study for spin and non-spin polarization orbital which suggests that this ferromagnetic configuration of (O₂)₄ could not be seen experimentally, and antiferromagnetic configuration of (O₂)₄ was seen at higher pressure of about 10 GPa. The antiferromagnetic state transforms into the superconducting state as the sample temperature decreases. The results can serve as a useful approximation in studying general features of the electronic structure. The (O₂)₄ clusters are reported in the Raman study, having significant absorption at 1516 cm¯¹ below infrared region.

Keywords

EN

74.20.Pq; 74.70.-b; 31.15.E-; 75.50.Xx

Discipline

• 31.15.E-: Density-functional theory
• 74.70.-b: Superconducting materials other than cuprates(for cuprates, see 74.72.-h; for superconducting films, see 74.78.-w)
• 74.20.Pq: Electronic structure calculations(for methods of electronic structure calculations, see 71.15.-m)
• 75.50.Xx: Molecular magnets

• Publisher: Institute of Physics, Polish Academy of Sciences
• Journal: Acta Physica Polonica A
• Year: 2016
• Volume: 129
• Issue: 4
• Pages: 468-471

Dates

published

2016-04

Contributors

author

K. Kamaruddin

• Defence Science Department, Faculty of Defence Science and Technology, Universiti Pertahanan Nasional Malaysia, Kuala Lumpur 57000, Malaysia

author

A. Abedin

• Defence Science Department, Faculty of Defence Science and Technology, Universiti Pertahanan Nasional Malaysia, Kuala Lumpur 57000, Malaysia

author

N. Zabidi

• Physics Department, Centre for Defence Foundation Studies, Universiti Pertahanan Nasional Malaysia, Kuala Lumpur 57000, Malaysia

author

M. Yahya

• Defence Science Department, Faculty of Defence Science and Technology, Universiti Pertahanan Nasional Malaysia, Kuala Lumpur 57000, Malaysia

author

M. Taib

• Faculty of Applied Sciences, Universiti Teknologi MARA, 40450 Shah Alam, Selangor, Malaysia

author

A. Rosli

• Faculty of Applied Sciences, Universiti Teknologi MARA, 40450 Shah Alam, Selangor, Malaysia

References

• [1] D. Vandebilt, Phys. Rev. B 41, 7892 (1990), doi: 10.1103/PhysRevB.41.7892
• [2] Y.A. Freiman, H.J. Jodl, Phys. Rep. 401, 1 (2004), doi: 10.1016/j.physrep.2004.06.002
• [3] Y. Akahama, H. Kawamura, O. Shimomura, Phys. Rev. B 64, 054105 (2001), doi: 10.1103/PhysRevB.64.054105
• [4] I.N. Goncharenko, O.L. Makarova, L. Ulivi, Phys. Rev. Lett. 93, 055502 (2004), doi: 10.1103/PhysRevLett.93.055502
• [5] T. Nomura, Y.H. Matsuda, S. Takeyama, A. Matsuo, K. Kindo, J.L. Her, T.C. Kobayashi, Phys. Rev. Lett. 112, 247201 (2014), doi: 10.1103/PhysRevLett.112.247201
• [6] R.J. Meier, R.B. Helmholdt, Phys. Rev. B 29, 1387 (1984), doi: 10.1103/PhysRevB.29.1387
• [7] M. Nicol, K. Syassen, Phys. Rev. B 28, 1201 (1983), doi: 10.1103/PhysRevB.28.1201
• [8] F.A. Gorelli, L. Ulivi, M. Santoro, R. Bini, Phys. Rev. Lett. 83, 4093 (1999), doi: 10.1103/PhysRevLett.83.4093
• [9] L.F. Lundegaard, G. Weck, M.I. McMahon, Nature 443, 201 (2006), doi: 10.1038/nature05174
• [10] H. Fujihisa, Y. Akahama, H. Kawamura, Y. Ohishi, O. Shimomura, H. Yamawaki, M. Sakashita, Y. Gotoh, S. Takeya, K. Honda, Phys. Rev. Lett. 97, 085503 (2006), doi: 10.1103/PhysRevLett.97.085503
• [11] Y. Akahama, H. Kawamura, D. Häusermann, M. Hanfland, O. Shimomura, Phys. Rev. Lett. 74, 4690 (1995), doi: 10.1103/PhysRevLett.74.4690
• [12] G. Weck, P. Loubeyre, R. LeToullec, Phys. Rev. Lett. 88, 035504 (2002), doi: 10.1103/PhysRevLett.88.035504
• [13] I.N. Goncharenko, Phys. Rev. Lett. 94, 205701 (2005), doi: 10.1103/PhysRevLett.94.205701
• [14] J.B. Neaton, N.W. Ashcroft, Phys. Rev. Lett. 88, 205503 (2002), doi: 10.1103/PhysRevLett.88.205503
• [15] P. Hohenberg, W. Kohn, Phys. Rev. 136, B864 (1964), doi: 10.1103/PhysRev.136.B864
• [16] W. Kohm, L.J. Sham, Phys. Rev. 140, A1133 (1965), doi: 10.1103/PhysRev.140.A1133
• [17] J.P. Perdew, Y. Wang, Phys. Rev. B 45, 13244 (1992), doi: 10.1103/PhysRevB.45.13244
• [18] J.P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996), doi: 10.1103/PhysRevLett.77.3865
• [19] A.N. Rosli, N.A. Zabidi, H.A. Kassim, K.N. Shrivastava, J. Cluster Sci. 21, 197 (2010), doi: 10.1007/s10876-010-0299-5
• [20] N.A. Zabidi, H.A. Kassim, K.N. Shrivastava, AIP Conf. Proc. 1017, 326 (2008), doi: 10.1063/1.2940653
• [21] Y.-H. Liu, Z.-M. Liu, Y.-M. Ma, Z. He, F.-B. Tian, T. Cui, B.-B. Liu, G.-T. Zou, Chin. Phys. Lett. 24, 11 (2007), doi: 10.1088/0256-307X/24/11/050

Identifiers

DOI

10.12693/APhysPolA.129.468