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The optical-absorption and refractive-index properties of (Mg0.97, Fe0.03)O ferropericlase crystals without and with Mg and O ionic divacancy point-defect under the pressure of the Earth’s lower mantle are investigated using the first-principles calculations. Optical-absorption data show that the perfect-crystal results are similar to the predictions from the crystal-field theory:the pressure-induced spin transition of iron in ferropericlase causes a large blue-shift in its optical-absorption spectrum, leaving the near-infrared region transparent. However, when there are point defects in ferropericlase, the calculated optical-absorption results are completely inconsistent with predictions from the crystal-field theory, the spin transition causes the enhancement in the optical absorption in the near-infrared region. Refractive-index data of defect crystal indicate that the effects of pressure, wavenumber, and spin-transition on the high-pressure refractive-index of (Mg0.97, Fe0.03)O ferropericlase are obvious, but perfect-crystal results show that those effects should be relatively weak. The ～15%-20% iron-bearing ferropericlase is currently considered as an important mineral in the Earth’s lower mantle. Due to similar characteristics of the observed high-pressure optical-absorption spectrum in ferropericlase with different iron content, we suggest that:(1) the above-mentioned calculated results is conducive to the understanding of high-pressure optical properties of lower-mantle ferropericlase and the exploring of the origin of discrepancies in its high-pressure optical-absorption spectrum between experiment and crystal-field theory; (2) the high-pressure optical-absorption spectrum measurements may be a good approach for probing iron spin state.
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Keywords:
- high pressure /
- first-principles calculations /
- optical properties /
- ferropericlase
[1] Lin J F, Speziale S, Mao Z, Marquardt S 2013 Rev. Geophys. 51 244
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[18] He X, He L, Tang M J, Xu M 2011 Acta Phys. Sin. 60 026102 (in Chinese) [何旭, 何林, 唐明杰, 徐明 2011 物理学报 60 026102]
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[23] Karaki B B, Khanduja G 2006 Am. Mineral. 91 511
[24] He L, Tang M J, Fang Y, Jing F Q 2008 Europhys. Lett. 83 39001
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[36] Fischer T H, Almlof J 1992 J. Phys. Chem. 96 9768
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[1] Lin J F, Speziale S, Mao Z, Marquardt S 2013 Rev. Geophys. 51 244
[2] Ammann M W, Brodholt J P, Dobson D P 2011 Earth Planet. Sci. Lett. 302 393
[3] He L 2008 Ph. D. Dissertation (Chengdu:Southwest Jiaotong University) (in Chinese) [何林 2008 博士学位论文(成都:西南交通大学)]
[4] He L, Gong Z Z, Jing F Q 2008 Chin. Phys. Lett. 25 332
[5] Anderson D L 2004 科学通报 49 2025
[6] Goncharov A F, Struzhkin V V, Jacobsen S D 2006 Science 312 1205
[7] Goncharov A F, Struzhkin V V, Montoya J A, Kharlamova S, Kundargi R, Siebert J, Badro J, Antonangeli D, Ryerson F J, Mao W 2010 Phys. Earth Planet. Inter. 180 148
[8] Murakami M, Goncharov A F, Hirao N, Masuda R, Mitsui T, Thomas S M, Bina C R 2014 Nat. Commun. 5 5428
[9] Badro J, Rueff J P, Vanko G, Monaco G, Fiquet G, Guyot F 2004 Science 305 383
[10] Badro J, Fiquet G, Guyot F, Rueff J P, Struzhkin V V, Vanko G, Monacoet G 2003 Science 300 789
[11] Burns R G 1993 Mineralogical Applications of Crystal Field Theory (2nd ed) (Cambridge:Cambridge University Press) pp146-239
[12] Sherman D M 1991 J. Geophys. Res. 96 14299
[13] Keppler H, Kantor I, Dubrovinski L S 2007 Am. Miner. 92 433
[14] Keppler H, Dubrovinsky L S, Narygina O, Kantor I 2008 Science 322 1529
[15] Hofmeister A M 2005 J. Geodyn. 40 51
[16] He L, Tang M J, Zeng M F, Zhou X M, Zhu W J, Liu F S 2013 Physica B 410 137
[17] He L, Tang M J, Yin J, Zhou X M, Zhu W J, Liu F S, He D W 2012 Physica B 407 694
[18] He X, He L, Tang M J, Xu M 2011 Acta Phys. Sin. 60 026102 (in Chinese) [何旭, 何林, 唐明杰, 徐明 2011 物理学报 60 026102]
[19] Lin J F, Struzhkin V V, Jacobsen S D, Hu M, Chow P, Kung J, Liu H, Mao H K, Hemley R J 2005 Nature 436 377
[20] Tsuchiya T, Wentzcovitch R M, da Silva C R S, de Gironcoli S 2006 Phys. Rev. Lett. 96 198501
[21] Zhang F W, Walker A M, Wright K, Gale J D 2010 J. Mater. Chem. 20 10445
[22] Van Orman J A, Fei Y W, Hauri E H, Wang J H 2003 Geophys. Res. Lett. 30 1056
[23] Karaki B B, Khanduja G 2006 Am. Mineral. 91 511
[24] He L, Tang M J, Fang Y, Jing F Q 2008 Europhys. Lett. 83 39001
[25] Zhou X M, Wang X S, Li S N, Li J, Li J B, Jing F Q 2007 Acta Phys. Sin. 56 4965 (in Chinese) [周显明, 汪小松, 李赛男, 李俊, 李加波, 经福谦 2007 物理学报 56 4965]
[26] Li J, Zhou X M, Li J B 2008 Rev. Sci. Instrum. 79 123107
[27] Goncharov A F, Haugen B D, Struzhkin V V, Beck P, Jacobsen S D 2008 Nature 456 231
[28] Van Orman J A, Crispin K L 2010 Rev. Mineral. & Geochem. 72 757
[29] Segall M D, Lindan P J D, Probert M J, Pickard C J, Hasnip P J, Clark S J, Payne M C 2002 J. Phys. :Condens. Matter 14 2717
[30] Kohn W, Sham L 1965 Phys. Rev. A 140 1133
[31] Vanderbilt D 1990 Phys. Rev. B 41 7892
[32] Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[33] Bengtson A, Persson K, Morgan D 2008 Earth Planet. Sci. Lett. 265 535
[34] Wu D, Zhao J J, Tian H 2013 Acta Phys. Sin. 62 049101 (in Chinese) [吴迪, 赵纪军, 田华 2013 物理学报 62 049101]
[35] Song C L, Yang Z H, Su T, Wang K K, Wang J, Liu Y, Han G R 2014 Chin. Phys. B 23 057101
[36] Fischer T H, Almlof J 1992 J. Phys. Chem. 96 9768
[37] Wu Z Q, Justo J F, Wentzcovitch R M 2013 Phys. Rev. Lett. 110 228501
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