First-principles study on the electronic structure and phase transition of α-, β- and γ-Si3N4

Yu Ben-Hai; Chen Dong

doi:10.7498/aps.61.197102

Abstract

The high-temperature lattice constants and elastic moduli of the silicon nitrides are calculated using the plane-wave pseudo-potential method combined with the vibrational Debye-like model. β-Si3N4 is ductile at low temperature and brittle at high temperature. γ-Si3N4 is found to be brittle and covalent in nature. We find a positive slope of the β→γ phase boundary, hence, at higher temperatures it requires higher pressures to synthesize γ -Si3N4. The α → γ phase boundary may be expressed as P=16.29-1.835-10-2 T+9.33945-10-5T2-2.16759-10-7 T3+2.91795-10-10T4. We also obtain the electronic structures and energy bands of Si3N4 with and without pressure. The interaction between Si-s, p and N-s, p plays a dominant role in the stability of α-Si3N4. The α- and β-Si3N4 have the ΓV-ΓC indirect band gaps (4.9~eV and 4.4~eV) while γ-Si3N4 has a direct band gap(3.9~eV). The tops of the valence bands for α- and β-Si3N4 are along the Γ-M and Γ-A direction, respectively. Our results are consistent with the experimental data and the theoretical results.

Keywords:

Authors and contacts

1.
College of Physics and Electronic Engineering, Xinyang Normal University, Xinyang 464000, China
Funds: Project supported by the National Natural Science Foundation of China (Grant Nos. 11005088, 11105115), the Program of Basic and Advanced Technology of Henan Province, China (Grant No. 112300410021), and the Key Project of Henan Educational Committee (Grant No. 12A140010).

References

[1]	Mori-Sánchez P, Marqués M, Beltrán A, Jiang J Z, Gerward L, Recio J M 2003 Phys. Rev. B 68 064115
[2]	Xu B, Dong J, McMillan P, Shebanova O, Salamat A 2011 Phys. Rev. B 84 014113
[3]	Kuwabara A, Matsunaga K, Tanaka I 2008 Phys. Rev. B 78 064104
[4]	Zhang C, Sun J X, Tian R G, Zou S Y 2007 Acta Phys. Sin. 56 5969 (in Chinese) [张超, 孙久勋, 田荣刚, 邹世勇 2007 物理学报 56 5969]
[5]	Zerr A, Kempf M, Schwarz M, Kroke E, Göken M, Riedel R 2002 J. Am. Ceram. Soc. 85 86
[6]	Paszkowicz W, Minikayev R, Piszora P, Knapp M, Bähtz C, Recio J M, Marqués M, Mori-Sánchez P, Gerward L, Jiang J Z 2004 Phys. Rev. B 69 052103
[7]	Kiefer B, Shieh S R, Duffy T S, Sekine T 2005 Phys. Rev. B 72 014102
[8]	Ching W Y, Mo S D, Ouyang L Z, Rulis P 2002 J. Am. Ceram. Soc. 85 75
[9]	Xu Y N, Ching W Y 1995 Phys. Rev. B 51 17379
[10]	Zerr A, Miehe G, Serghiou G, Schwarz M, Kroke E, Riedel R, Fueb H, Kroll P, Boehler R 1999 Nature 400 340
[11]	Schwarz M, Miehe G, Zerr A, Kroke E, Poe B T, Fuess H, Riedel R 2000 Adv. Mater. 12 883
[12]	Soignard E, Somayazulu M, Dong J J, Sankey O F, McMillan P F 2001 J. Phys.: Condens. Matter 13 557
[13]	Togo A, Kroll P 2008 NIC Symposium 39 95
[14]	Kruger M B, Nguyen J H, Li Y M, Caldwell W A, Manghnani M H, Jeanloz R 1997 Phys. Rev. B 55 3456
[15]	Danilenko N V, Oleinik G S, Dobrovol'skii V D, Britun V F, Semenenko N P 1992 Powder Metal. Met. Ceram. 31 1035
[16]	Butler I S, Huang Y 1992 Appl. Spectrosc. 46 1303
[17]	Yu B H, Liu M L, Chen D 2011 Acta Phys. Sin. 60 087105 (in Chinese) [余本海, 刘墨林, 陈东 2011 物理学报 60 087105]
[18]	Ching W Y 1990 J. Am. Ceram. Soc. 73 641
[19]	Liu A Y, Cohen M L 1990 Phys. Rev. B 41 10727
[20]	Mo S D, Ouyang L Z, Ching W Y, Tanaka I, Koyama Y, Riedel R 1999 Phys. Rev. Lett. 83 5046
[21]	Jiang J Z, Lindelv H, Gerward L, Stahl K, Recio J M, Mori-Sanchez P, Carlson S, Mezouar M, Dooryhee E, Fitch A, Frost D J 2002 Phys. Rev. B 65 161202R
[22]	Togo A, Kroll P 2008 J. Comput. Chem. 29 2255
[23]	Ordonez S, Iturriza I, Castro F 1999 J. Mater. Sci. 34 147
[24]	Fang C M, de Wijs G A, Hintzen H T, de With G 2003 J. Appl. Phys. 93 5175
[25]	Meléndez-Martinez J J, Dominguez-Rodriguez A 2004 Prog. Mater. Sci. 49 19
[26]	Bermudez V M 2005 Surf. Sci. 579 11
[27]	Belkada R, Kohyama M, Shibayanagi T, Naka M 2002 Phys. Rev. B 65 092104
[28]	Ching W Y, Ouyang L Z, Gale J D 2000 Phys. Rev. B 61 8696
[29]	Weiss J 1981 Annu. Rev. Mater. Sci. 11 381
[30]	Grün R 1979 Acta Cryst. B 35 800
[31]	Kohn W, Sham L J 1965 Phys. Rev. 140 A1133
[32]	Pickeet W E 1989 Comput. Phys. Rep. 9 115
[33]	Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[34]	Monkhorst H J, Pack J D 1976 Phys. Rev. B 13 5188
[35]	Blanco M A, Francisco E, Luana V 2004Comput. Phys. Commun. 158 57
[36]	Hu C E, Zeng Z Y, Cheng Y, Chen X R, Cai L C 2008 Chin. Phys. B 17 3867
[37]	Marian C M, Gastreich M, Gale J D 2000 Phys. Rev. B 62 3117
[38]	Hirosaki N, Ogata S, Kocer C, Kitagawa H, Nakamura Y 2002 Phys. Rev. B 65 134110
[39]	Yashima M, Ando Y, Tabira Y 2007 J. Phys. Chem. B 111 3609
[40]	Borgen O, Seip H M 1961 Acta Chem. Scand. 15 1789
[41]	Ching W Y, Xu Y N, Gale J D, Rühle M 1998 J. Am. Ceram. Soc. 81 3189
[42]	Priest H F, Burns F C, Priest G L, Skaar E C 1973 J. Am. Ceram. Soc. 56 395
[43]	Fast L, Wills J M, Johansson B, Eriksson O 1995 Phys. Rev. B 51 17431
[44]	Sin'ko G V, Smirnow N A 2002 J. Phys.: Condens. Matter 14 6989
[45]	Jiang C, Lin Z, Zhao Y 2009 Phys. Rev. Lett. 103 185501
[46]	Pugh S F 1954 Philos. Mag. 45 823
[47]	Han I S, Seo D W, Kim S Y, Hong K S, Guahk K H, Lee K S 2008 J. Eur. Ceram. Soc. 28 1057
[48]	Shein I R, Ivanovskii A I 2008 Scr. Mater. 59 1099
[49]	Haines J, Léger J M, Bocquillon G 2001 Ann. Rev. Mater. Res. 31 1
[50]	Wang H, Chen Y, Kaneta Y, Iwata S 2006 J. Phys.: Condens. Matter 18 10663
[51]	Wang A J, Shang S L, Du Y, Kong Y, Zhang L J, Chen L, Zhao D D, Liu Z K 2010 Comput. Mater. Sci. 48 705
[52]	Watari K 2001 J. Ceram. Soc. Jpn. 109 S7
[53]	Vogelgesang R, Grimsditch M, Wallace J S 2000 Appl. Phys. Lett. 76 982
[54]	Wendel J A, Goddard III W A 1992 J. Chem. Phys. 97 5048
[55]	Southworth D R, Barton R A, Verbridge S S, Llic B, Fefferman A D, Craighead H G, Parpia J M 2009 Phys. Rev. Lett. 102 225503
[56]	Shebanova O, Soignard E, Mcmillan P F 2006 High Pres. Res. 26 87
[57]	Dodd S P, Cankurtaran M, Saunders G A, James B 2001 J. Mater. Sci. 36 2557
[58]	Kroll P, Milko M, Anorg Z 2003 Allg. Chem. 629 1737
[59]	Goumri-Said S, Kanoun M B 2008 Comput. Mater. Sci. 43 243
[60]	Kocer C, Hirosaki N, Ogata S 2003 Phys. Rev. B 67 035210
[61]	Dong J J, Deslippe J, Sankey O F, Soignard E, McMillan P F 2003 Phys. Rev. B 67 094104
[62]	Sekine T, Tansho M, Kanzaki M 2001 Appl. Phys. Lett. 78 3050
[63]	Chen X R, Li X F, Cai L C, Zhu J 2006 Solid State Commun. 139 246
[64]	Yu B H, Chen D, Li Y B, Jia Y L 2012 Acta Metal. Sin. (Engl. Lett.) 25 131
[65]	Jiang J Z, Kragh F, Frost D J, Stahl K, Lindelov H 2001 J. Phys.: Condens. Matter 13 L515
[66]	Zhang Y, Navrotsky A, Sekine T 2006 J. Mater. Res. 21 41
[67]	Sekine T, He H, Kobayashi T, Zhang M, Xu F 2000 Appl. Phys. Lett. 76 3706
[68]	Ren S Y, Ching W Y 1981 Phys. Rev. B 23 5454
[69]	Jiang J Z, Stahl K, Berg R W, Frost D J, Zhou T J, Shi P X 2000 Europhys. Lett. 51 62

Cited By

[1]	Mori-Sánchez P, Marqués M, Beltrán A, Jiang J Z, Gerward L, Recio J M 2003 Phys. Rev. B 68 064115
[2]	Xu B, Dong J, McMillan P, Shebanova O, Salamat A 2011 Phys. Rev. B 84 014113
[3]	Kuwabara A, Matsunaga K, Tanaka I 2008 Phys. Rev. B 78 064104
[4]	Zhang C, Sun J X, Tian R G, Zou S Y 2007 Acta Phys. Sin. 56 5969 (in Chinese) [张超, 孙久勋, 田荣刚, 邹世勇 2007 物理学报 56 5969]
[5]	Zerr A, Kempf M, Schwarz M, Kroke E, Göken M, Riedel R 2002 J. Am. Ceram. Soc. 85 86
[6]	Paszkowicz W, Minikayev R, Piszora P, Knapp M, Bähtz C, Recio J M, Marqués M, Mori-Sánchez P, Gerward L, Jiang J Z 2004 Phys. Rev. B 69 052103
[7]	Kiefer B, Shieh S R, Duffy T S, Sekine T 2005 Phys. Rev. B 72 014102
[8]	Ching W Y, Mo S D, Ouyang L Z, Rulis P 2002 J. Am. Ceram. Soc. 85 75
[9]	Xu Y N, Ching W Y 1995 Phys. Rev. B 51 17379
[10]	Zerr A, Miehe G, Serghiou G, Schwarz M, Kroke E, Riedel R, Fueb H, Kroll P, Boehler R 1999 Nature 400 340
[11]	Schwarz M, Miehe G, Zerr A, Kroke E, Poe B T, Fuess H, Riedel R 2000 Adv. Mater. 12 883
[12]	Soignard E, Somayazulu M, Dong J J, Sankey O F, McMillan P F 2001 J. Phys.: Condens. Matter 13 557
[13]	Togo A, Kroll P 2008 NIC Symposium 39 95
[14]	Kruger M B, Nguyen J H, Li Y M, Caldwell W A, Manghnani M H, Jeanloz R 1997 Phys. Rev. B 55 3456
[15]	Danilenko N V, Oleinik G S, Dobrovol'skii V D, Britun V F, Semenenko N P 1992 Powder Metal. Met. Ceram. 31 1035
[16]	Butler I S, Huang Y 1992 Appl. Spectrosc. 46 1303
[17]	Yu B H, Liu M L, Chen D 2011 Acta Phys. Sin. 60 087105 (in Chinese) [余本海, 刘墨林, 陈东 2011 物理学报 60 087105]
[18]	Ching W Y 1990 J. Am. Ceram. Soc. 73 641
[19]	Liu A Y, Cohen M L 1990 Phys. Rev. B 41 10727
[20]	Mo S D, Ouyang L Z, Ching W Y, Tanaka I, Koyama Y, Riedel R 1999 Phys. Rev. Lett. 83 5046
[21]	Jiang J Z, Lindelv H, Gerward L, Stahl K, Recio J M, Mori-Sanchez P, Carlson S, Mezouar M, Dooryhee E, Fitch A, Frost D J 2002 Phys. Rev. B 65 161202R
[22]	Togo A, Kroll P 2008 J. Comput. Chem. 29 2255
[23]	Ordonez S, Iturriza I, Castro F 1999 J. Mater. Sci. 34 147
[24]	Fang C M, de Wijs G A, Hintzen H T, de With G 2003 J. Appl. Phys. 93 5175
[25]	Meléndez-Martinez J J, Dominguez-Rodriguez A 2004 Prog. Mater. Sci. 49 19
[26]	Bermudez V M 2005 Surf. Sci. 579 11
[27]	Belkada R, Kohyama M, Shibayanagi T, Naka M 2002 Phys. Rev. B 65 092104
[28]	Ching W Y, Ouyang L Z, Gale J D 2000 Phys. Rev. B 61 8696
[29]	Weiss J 1981 Annu. Rev. Mater. Sci. 11 381
[30]	Grün R 1979 Acta Cryst. B 35 800
[31]	Kohn W, Sham L J 1965 Phys. Rev. 140 A1133
[32]	Pickeet W E 1989 Comput. Phys. Rep. 9 115
[33]	Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[34]	Monkhorst H J, Pack J D 1976 Phys. Rev. B 13 5188
[35]	Blanco M A, Francisco E, Luana V 2004Comput. Phys. Commun. 158 57
[36]	Hu C E, Zeng Z Y, Cheng Y, Chen X R, Cai L C 2008 Chin. Phys. B 17 3867
[37]	Marian C M, Gastreich M, Gale J D 2000 Phys. Rev. B 62 3117
[38]	Hirosaki N, Ogata S, Kocer C, Kitagawa H, Nakamura Y 2002 Phys. Rev. B 65 134110
[39]	Yashima M, Ando Y, Tabira Y 2007 J. Phys. Chem. B 111 3609
[40]	Borgen O, Seip H M 1961 Acta Chem. Scand. 15 1789
[41]	Ching W Y, Xu Y N, Gale J D, Rühle M 1998 J. Am. Ceram. Soc. 81 3189
[42]	Priest H F, Burns F C, Priest G L, Skaar E C 1973 J. Am. Ceram. Soc. 56 395
[43]	Fast L, Wills J M, Johansson B, Eriksson O 1995 Phys. Rev. B 51 17431
[44]	Sin'ko G V, Smirnow N A 2002 J. Phys.: Condens. Matter 14 6989
[45]	Jiang C, Lin Z, Zhao Y 2009 Phys. Rev. Lett. 103 185501
[46]	Pugh S F 1954 Philos. Mag. 45 823
[47]	Han I S, Seo D W, Kim S Y, Hong K S, Guahk K H, Lee K S 2008 J. Eur. Ceram. Soc. 28 1057
[48]	Shein I R, Ivanovskii A I 2008 Scr. Mater. 59 1099
[49]	Haines J, Léger J M, Bocquillon G 2001 Ann. Rev. Mater. Res. 31 1
[50]	Wang H, Chen Y, Kaneta Y, Iwata S 2006 J. Phys.: Condens. Matter 18 10663
[51]	Wang A J, Shang S L, Du Y, Kong Y, Zhang L J, Chen L, Zhao D D, Liu Z K 2010 Comput. Mater. Sci. 48 705
[52]	Watari K 2001 J. Ceram. Soc. Jpn. 109 S7
[53]	Vogelgesang R, Grimsditch M, Wallace J S 2000 Appl. Phys. Lett. 76 982
[54]	Wendel J A, Goddard III W A 1992 J. Chem. Phys. 97 5048
[55]	Southworth D R, Barton R A, Verbridge S S, Llic B, Fefferman A D, Craighead H G, Parpia J M 2009 Phys. Rev. Lett. 102 225503
[56]	Shebanova O, Soignard E, Mcmillan P F 2006 High Pres. Res. 26 87
[57]	Dodd S P, Cankurtaran M, Saunders G A, James B 2001 J. Mater. Sci. 36 2557
[58]	Kroll P, Milko M, Anorg Z 2003 Allg. Chem. 629 1737
[59]	Goumri-Said S, Kanoun M B 2008 Comput. Mater. Sci. 43 243
[60]	Kocer C, Hirosaki N, Ogata S 2003 Phys. Rev. B 67 035210
[61]	Dong J J, Deslippe J, Sankey O F, Soignard E, McMillan P F 2003 Phys. Rev. B 67 094104
[62]	Sekine T, Tansho M, Kanzaki M 2001 Appl. Phys. Lett. 78 3050
[63]	Chen X R, Li X F, Cai L C, Zhu J 2006 Solid State Commun. 139 246
[64]	Yu B H, Chen D, Li Y B, Jia Y L 2012 Acta Metal. Sin. (Engl. Lett.) 25 131
[65]	Jiang J Z, Kragh F, Frost D J, Stahl K, Lindelov H 2001 J. Phys.: Condens. Matter 13 L515
[66]	Zhang Y, Navrotsky A, Sekine T 2006 J. Mater. Res. 21 41
[67]	Sekine T, He H, Kobayashi T, Zhang M, Xu F 2000 Appl. Phys. Lett. 76 3706
[68]	Ren S Y, Ching W Y 1981 Phys. Rev. B 23 5454
[69]	Jiang J Z, Stahl K, Berg R W, Frost D J, Zhou T J, Shi P X 2000 Europhys. Lett. 51 62

[1]	Yang Shun-Jie, Li Chun-Mei, Zhou Jin-Ping. First-principles study of magnetic disordering and alloying effects on phase stability and elastic constants of Co₂CrZ (Z = Ga, Si, Ge) alloys. Acta Physica Sinica, 2022, 71(10): 106201. doi: 10.7498/aps.71.20212254
[2]	Tian Cheng, Lan Jian-Xiong, Wang Cang-Long, Zhai Peng-Fei, Liu Jie. First-principles study of phase transition of BaF ₂ under high pressue. Acta Physica Sinica, 2022, 71(1): 017102. doi: 10.7498/aps.71.20211163
[3]	. Phase transition of BaF2 under high pressue studied by a first-principles study. Acta Physica Sinica, 2021, (): . doi: 10.7498/aps.70.20211163
[4]	Shao Dong-Yuan, Hui Qun, Li Xiao, Chen Jing-Jing, Li Chun-Mei, Cheng Nan-Pu. First-principles study on the elastic and thermal properties of Ca0.5Sr0.5TiO3. Acta Physica Sinica, 2015, 64(20): 207102. doi: 10.7498/aps.64.207102
[5]	Yu Ben-Hai, Chen Dong. Phase transition, electronic and optical properties of Si3N4 new phases at high pressure with density functional theory. Acta Physica Sinica, 2014, 63(4): 047101. doi: 10.7498/aps.63.047101
[6]	Lu Zhi-Peng, Zhu Wen-Jun, Lu Tie-Cheng, Meng Chuan-Min, Xu Liang, Li Xu-Hai. Structural phase transition of Ru at high pressure and temperature. Acta Physica Sinica, 2013, 62(17): 176402. doi: 10.7498/aps.62.176402
[7]	Zhou Ping, Wang Xin-Qiang, Zhou Mu, Xia Chuan-Hui, Shi Ling-Na, Hu Cheng-Hua. First-principles study of pressure induced phase transition, electronic structure and elastic properties of CdS. Acta Physica Sinica, 2013, 62(8): 087104. doi: 10.7498/aps.62.087104
[8]	Zhao Rong-Da, Zhu Jing-Chuan, Liu Yong, Lai Zhong-Hong. First-principles study of FeAl(B2) microalloyed with La, Ac, Sc and Y. Acta Physica Sinica, 2012, 61(13): 137102. doi: 10.7498/aps.61.137102
[9]	Su Rui, Long Yao, Jiang Sheng-Li, He Jie, Chen Jun. Elastic properties of β-HMX under extra pressure: a first principles study. Acta Physica Sinica, 2012, 61(20): 206201. doi: 10.7498/aps.61.206201
[10]	Zhao Kun, Zhang Kun, Wang Jia-Jia, Yu Jin, Wu San-Xie. A first principles study on tetragonal distortion, magnetic property and elastic constants of Pd2 CrAl Heusler alloy. Acta Physica Sinica, 2011, 60(12): 127101. doi: 10.7498/aps.60.127101
[11]	Yu Ben-Hai, Liu Mo-Lin, Chen Dong. First principles study of structural, electronic and elastic properties of Mg2 Si polymorphs. Acta Physica Sinica, 2011, 60(8): 087105. doi: 10.7498/aps.60.087105
[12]	Fan Kai-Min, Yang Li, Peng Shu-Ming, Long Xing-Gui, Wu Zhong-Cheng, Zu Xiao-Tao. First-principles calculation for elastic constantsof α-ScDx(D=H, He). Acta Physica Sinica, 2011, 60(7): 076201. doi: 10.7498/aps.60.076201
[13]	Lu Zhi-Peng, Zhu Wen-Jun, Lu Tie-Cheng, Liu Shao-Jun, Cui Xin-Lin, Chen Xiang-Rong. The mechanism of structure phase transition from α Fe to ε Fe under uniaxial strain: First-principles calculations. Acta Physica Sinica, 2010, 59(6): 4303-4312. doi: 10.7498/aps.59.4303
[14]	Li Shi-Na, Liu Yong. First-principles calculation of elastic and thermodynamic properties of copper nitride. Acta Physica Sinica, 2010, 59(10): 6882-6888. doi: 10.7498/aps.59.6882
[15]	Wang Hai-Yan, Cui Hong-Bao, Li Chang-Yun, Li Xu-Sheng, Wang Kuang-Fei. First-principles studies of the phase transition and thermodynamic properties of AlAs. Acta Physica Sinica, 2009, 58(8): 5598-5603. doi: 10.7498/aps.58.5598
[16]	Lu Zhi-Peng, Zhu Wen-Jun, Liu Shao-Jun, Lu Tie-Cheng, Chen Xiang-Rong. Structure phase transition from α to ε in Fe under non-hydrostatic pressure: an ab initio study. Acta Physica Sinica, 2009, 58(3): 2083-2089. doi: 10.7498/aps.58.2083
[17]	Li Xiao-Feng, Ji Guang-Fu, Peng Wei-Min, Shen Xiao-Meng, Zhao Feng. Elastic constants, electronic structure and optical properties of solid krypton under pressure by first-principles calculations. Acta Physica Sinica, 2009, 58(4): 2660-2666. doi: 10.7498/aps.58.2660
[18]	Liu Na-Na, Song Ren-Bo, Sun Han-Ying, Du Da-Wei. The electronic structure and thermodynamic properties of Mg2Sn from first-principles calculations. Acta Physica Sinica, 2008, 57(11): 7145-7150. doi: 10.7498/aps.57.7145
[19]	Zhou Jing-Jing, Gao Tao, Zhang Chuan-Yu, Zhang Yun-Guang. First-principles study on the microarrangement of Al and structure and elasticity of LaNi3.75Al1.25. Acta Physica Sinica, 2007, 56(4): 2311-2317. doi: 10.7498/aps.56.2311
[20]	Chen Chang-Bo, Liu Zhi_Ming, Ma Yan_Ming, Cui Tian, Liu Bing-Bing, Zou Guang_Tian. Influence of pressure and impurity hydrogen on the elastic property of metal lithium. Acta Physica Sinica, 2007, 56(5): 2828-2832. doi: 10.7498/aps.56.2828

Catalog

Vol. 61, Issue 19 - 2012-10-05

Metrics

Abstract views: 6531
PDF Downloads: 512
Cited By: 0

姓名
邮箱
手机号码
标题
留言内容
验证码

Search

Article

留言板