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运用第一性原理赝势方法，对氮化硅新相(六方P6和P6'相)的电子结构、光学性质和相变过程进行分析，研究能带结构、介电函数谱、反射谱和能量损失函数的变化机理. 研究发现， P6 相变是可行的，在室温下P6和P6 相变的临界压强分别为42.9 和47.7 GPa; 相界的斜率为正值表明P6 相变过程伴随着晶胞体积的塌缩; P6和P6' 相分别属于直接带隙和间接带隙半导体，能隙宽度分别为4.98和4.01 eV；得到了两相的零频介电常数; 反射谱表明，两相的强反射峰均位于真空紫外线区域，因此可以用作紫外光屏蔽或紫外探测材料; 在可见光区域，两相表现为近似透明.
[1] Liu A Y, Cohen M L 1990 Phys. Rev. B 41 10727
[2] Ding W, Liu Y, Zhang Y, Guo J, Zuo Y, Cheng B, Yu J, Wang Q 2009 Chin. Phys. B 18 3044
[3] Ching W Y, Xu Y N, Gale J D, Rhle M 1998 J. Am. Ceram. Soc. 81 3189
[4] Yashima M, Ando Y, Tabira Y 2007 J. Phys. Chem. 111 3609
[5] Kocer C, Hirosaki N, Ogata S 2003 Phys. Rev. B 67 035210
[6] Zerr A, Miehe G, Serghiou G, Schwarz M, Kroke E, Riedel R, Fueβ H, Kroll P, Boehler R 1999 Nature 400 340
[7] Kroll P, von Appen J 2001 Phys. Stat. Sol. B 226 R6
[8] Kroll P 2003 J. Solid State Chem. 176 530
[9] Ching W Y, Mo S D, Ouyang L Z, Rulis P 2002 J. Am. Ceram. Soc. 85 75
[10] Danilenko N V, Oleinik G S, Dobrovol'skii V D, Britun V F, Semenenko N P 1992 Sov. Powder Metal. Met. Ceram. 31 1035
[11] Lee D D, Kang S J L, Petzow G, Yoon D N 2005 J. Am. Ceram. Soc. 73 767
[12] Jiang J Z, Kragh F, Frost D J, Ståhl K, Lindelov H 2001 J. Phys.: Condens. Matter 13 L515
[13] Kuwabara A, Matsunaga K, Tanaka I 2008 Phys. Rev. B 78 064104
[14] Xu B, Dong J J, McMillan P F, Shebanova O, Salamat A 2011 Phys. Rev. B 84 014113
[15] Togo A, Kroll P 2008 J. Comput. Chem. 29 2255
[16] Tatsumi K, Tanaka I, Adachi H 2002 J. Am. Ceram. Soc. 85 7
[17] Yu B H, Chen D 2013 J. Alloys Compd. 581 747
[18] Kohn W, Sham L J 1965 Phys. Rev. A 140 1133
[19] von Lilienfeld O A, Tavernelli I, Rothlisberger U, Sebastiani D 2004 Phys. Rev. Lett. 93 153004
[20] Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[21] Monkhorst H J, Pack J D 1976 Phys. Rev. B 13 5188
[22] Pfrommer B G, Cote M, Louie S G, Cohen M L 1997 J. Comput. Phys. 131 233
[23] Blanco M A, Francisco E, Luańa V 2004 Comput. Phys. Commun. 158 57
[24] Flórez M, Recio J M, Francisco E, Blanco M A, Martin-Pendás A 2002 Phys. Rev. B 66 144112
[25] Clausius R 1850 Ann. Phys. 155 500
[26] Jiao Z Y, Guo Y L, Niu Y J, Zhang X Z 2013 Acta Phys. Sin. 62 073101 (in Chinese) [焦照勇, 郭永亮, 牛毅君, 张现周 2013 物理学报 62 073101]
[27] Mori-Sanchez P, Cohen A J, Yang W 2008 Phys. Rev. Lett. 100 146401
[28] Kresse G, Marsman M, Hintzsche L E, Flage-Larsen E 2012 Phys. Rev. B 85 045205
[29] Xu Y N, Ching W Y 1995 Phys. Rev. B 51 17379
[30] Ching W Y, Mo S D, Ouyang L Z 2001 Phys. Rev. B 63 245110
[31] Pan H Z, Xu M, Zhu W J, Zhou H P 2006 Acta Phys. Sin. 55 3585 (in Chinese) [潘洪哲, 徐明, 祝文军, 周海平 2006 物理学报 55 3585]
[32] de Krönig R L 1926 J. Opt. Soc. Am. 12 547
[33] Ding Y C, Xu M, Shen Y B, Chen Q Y, Duan M Y 2007 J. Sichuan Norm. Univ. (Nat. Sci.) 30 755 (in Chinese) [丁迎春, 徐明, 沈益斌, 陈青云, 段满益 2007 四川师范大学学报 (自然科学版) 30 755]
[34] Li X Z, Xie Q, Chen Q, Zhao F J, Cui D M 2010 Acta Phys. Sin. 59 2016 (in Chinese) [李旭珍, 谢泉, 陈茜, 赵凤娟, 崔冬萌 2010 物理学报 59 2016]
[35] Allai D, Bouhemadou A, Bin-Omran S 2011 Compt. Mater. Sci. 51 194
[36] Wang J, Li C M, Ao J, Li F, Chen Z Q 2013 Acta Phys. Sin. 62 087102 (in Chinese) [王瑨, 李春梅, 敖靖, 李凤, 陈志谦 2013 物理学报 62 087102]
-
[1] Liu A Y, Cohen M L 1990 Phys. Rev. B 41 10727
[2] Ding W, Liu Y, Zhang Y, Guo J, Zuo Y, Cheng B, Yu J, Wang Q 2009 Chin. Phys. B 18 3044
[3] Ching W Y, Xu Y N, Gale J D, Rhle M 1998 J. Am. Ceram. Soc. 81 3189
[4] Yashima M, Ando Y, Tabira Y 2007 J. Phys. Chem. 111 3609
[5] Kocer C, Hirosaki N, Ogata S 2003 Phys. Rev. B 67 035210
[6] Zerr A, Miehe G, Serghiou G, Schwarz M, Kroke E, Riedel R, Fueβ H, Kroll P, Boehler R 1999 Nature 400 340
[7] Kroll P, von Appen J 2001 Phys. Stat. Sol. B 226 R6
[8] Kroll P 2003 J. Solid State Chem. 176 530
[9] Ching W Y, Mo S D, Ouyang L Z, Rulis P 2002 J. Am. Ceram. Soc. 85 75
[10] Danilenko N V, Oleinik G S, Dobrovol'skii V D, Britun V F, Semenenko N P 1992 Sov. Powder Metal. Met. Ceram. 31 1035
[11] Lee D D, Kang S J L, Petzow G, Yoon D N 2005 J. Am. Ceram. Soc. 73 767
[12] Jiang J Z, Kragh F, Frost D J, Ståhl K, Lindelov H 2001 J. Phys.: Condens. Matter 13 L515
[13] Kuwabara A, Matsunaga K, Tanaka I 2008 Phys. Rev. B 78 064104
[14] Xu B, Dong J J, McMillan P F, Shebanova O, Salamat A 2011 Phys. Rev. B 84 014113
[15] Togo A, Kroll P 2008 J. Comput. Chem. 29 2255
[16] Tatsumi K, Tanaka I, Adachi H 2002 J. Am. Ceram. Soc. 85 7
[17] Yu B H, Chen D 2013 J. Alloys Compd. 581 747
[18] Kohn W, Sham L J 1965 Phys. Rev. A 140 1133
[19] von Lilienfeld O A, Tavernelli I, Rothlisberger U, Sebastiani D 2004 Phys. Rev. Lett. 93 153004
[20] Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[21] Monkhorst H J, Pack J D 1976 Phys. Rev. B 13 5188
[22] Pfrommer B G, Cote M, Louie S G, Cohen M L 1997 J. Comput. Phys. 131 233
[23] Blanco M A, Francisco E, Luańa V 2004 Comput. Phys. Commun. 158 57
[24] Flórez M, Recio J M, Francisco E, Blanco M A, Martin-Pendás A 2002 Phys. Rev. B 66 144112
[25] Clausius R 1850 Ann. Phys. 155 500
[26] Jiao Z Y, Guo Y L, Niu Y J, Zhang X Z 2013 Acta Phys. Sin. 62 073101 (in Chinese) [焦照勇, 郭永亮, 牛毅君, 张现周 2013 物理学报 62 073101]
[27] Mori-Sanchez P, Cohen A J, Yang W 2008 Phys. Rev. Lett. 100 146401
[28] Kresse G, Marsman M, Hintzsche L E, Flage-Larsen E 2012 Phys. Rev. B 85 045205
[29] Xu Y N, Ching W Y 1995 Phys. Rev. B 51 17379
[30] Ching W Y, Mo S D, Ouyang L Z 2001 Phys. Rev. B 63 245110
[31] Pan H Z, Xu M, Zhu W J, Zhou H P 2006 Acta Phys. Sin. 55 3585 (in Chinese) [潘洪哲, 徐明, 祝文军, 周海平 2006 物理学报 55 3585]
[32] de Krönig R L 1926 J. Opt. Soc. Am. 12 547
[33] Ding Y C, Xu M, Shen Y B, Chen Q Y, Duan M Y 2007 J. Sichuan Norm. Univ. (Nat. Sci.) 30 755 (in Chinese) [丁迎春, 徐明, 沈益斌, 陈青云, 段满益 2007 四川师范大学学报 (自然科学版) 30 755]
[34] Li X Z, Xie Q, Chen Q, Zhao F J, Cui D M 2010 Acta Phys. Sin. 59 2016 (in Chinese) [李旭珍, 谢泉, 陈茜, 赵凤娟, 崔冬萌 2010 物理学报 59 2016]
[35] Allai D, Bouhemadou A, Bin-Omran S 2011 Compt. Mater. Sci. 51 194
[36] Wang J, Li C M, Ao J, Li F, Chen Z Q 2013 Acta Phys. Sin. 62 087102 (in Chinese) [王瑨, 李春梅, 敖靖, 李凤, 陈志谦 2013 物理学报 62 087102]
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