摘要We perform an ab initio study on the electronic structure and charge density of the ε-oxygen under high pressure, which is obtained by powder x-ray diffraction experiment recently. Our results show that the hybridization among the σg*, πu and πg* bands in the ε-oxygen are not significant even at megabar pressure. Pressure-induced metallization occurs due to the band overlapping near the Fermi level at about 50GPa. A new network along the b-axis is formed and the O8 characteristic in the ε phase disappears above 50GPa even though the symmetry remains unchanged.
Abstract：We perform an ab initio study on the electronic structure and charge density of the ε-oxygen under high pressure, which is obtained by powder x-ray diffraction experiment recently. Our results show that the hybridization among the σg*, πu and πg* bands in the ε-oxygen are not significant even at megabar pressure. Pressure-induced metallization occurs due to the band overlapping near the Fermi level at about 50GPa. A new network along the b-axis is formed and the O8 characteristic in the ε phase disappears above 50GPa even though the symmetry remains unchanged.
(Density functional theory, local density approximation, gradient and other corrections)
引用本文:
LIU Yan-Hui;LIU Zhi-Ming;MA Yan-Ming;HE Zhi; TIAN Fu-Bo;CUI Tian;LIU Bing-Bing;ZOU Guang-Tian. Pressure Induced Metallization in the ε Phase of Solid Oxygen by ab initio Pseudopotential Plane-Wave Calculations[J]. 中国物理快报, 2007, 24(11): 3203-3205.
LIU Yan-Hui, LIU Zhi-Ming, MA Yan-Ming, HE Zhi, TIAN Fu-Bo, CUI Tian, LIU Bing-Bing, ZOU Guang-Tian. Pressure Induced Metallization in the ε Phase of Solid Oxygen by ab initio Pseudopotential Plane-Wave Calculations. Chin. Phys. Lett., 2007, 24(11): 3203-3205.
[1] Freiman Y A and Jod H J 2004 Phys. Rep 401 1 [2] Barrett C S, Meyer L and Wasserman J 1967 J. Chem. Phys 47 592 [3] Burakhovich I A et al 1977 JETP. Lett 25 33 [4] Jordan T H, Streib W E, Smith H W and Lipscomb W N 1964 ActaCryst. 17 777 [5] Nicol M and Hirsch K R and Holzapfel W B 1979 Chem. Phys.Lett. 68 49 [6] Agnew S F, Swanson B I, and Jones L H 1987 J. Chem. Phys. 86 5239 [7] Gorelli F A, Ulivi L, Santoro M and Bini R 1999 Phys.Rev. L 83 4093 [8] Gorelli F A, Ulivi L, Santoro M and Bini R 2001 Phys.Rev. B 63 104110 [9] Desgreniers S, Vohro Y and Ruoff A 1990 J. Phys. Chem. 94 117 [10] Akahama Y et al 1995 Phys. Rev. Lett. 74 4960 [11] Akahama Y and Kawamura H 1996 Phys. Rev. B 54 15602 [12] Shimizu K et al 1996 J. Phys. Soc. Jpn. 65 1527 [13] Shimizu K et al 1998 Nature 393 767 [14] Akahama Y and Kawamura H 2000 Phys. Rev. B 61 8801 [15] Lundegaard L F et al 2006 Nature 05174 1 [16] Fujihisa H et al 2006 Phys. Rev. Lett. 97085503 [17] Neaton J B and Ashcroft N W 2002 Phys. Rev. Lett. 88205503 [18] Militzer B and Hemley R J 2006 Nature View 443 150 [19] Segall M et al 2002 J. Phys.: Condens. Matter 14 2717 [20] Vanderbilt D 1990 Phys. Rev. B 41 7892 [21] Fischer T H and Almlof J 1992 J. Phys. Chem. 96 9768 [22] Meckler A 1953 J. Chem. Phys. 21 1750 [23] Kotani K, Mizuno Y, Kayama K and Ishiguro E 1957 J. Phys.Soc. Jpn. 12 707
2007, Vol. 24 
