高压下'-Fe4N晶态合金的声子稳定性与磁性

成泰民; 孙腾; 张龙燕; 张新欣; 朱林; 李林

doi:10.7498/aps.64.156301

摘要

利用基于密度泛函理论的第一性原理研究了高压下有序晶态-Fe4N合金的晶格动力学稳定性与磁性. 对比没有考虑磁性的-Fe4N的声子谱, 得出压力小于1 GPa时, 自发磁化诱导了铁磁相-Fe4N基态晶格动力学稳定. 压力在1.03-31.5 GPa时, 线上的点(0.37, 0.37, 0)、对称点X和M 上相继出现了声子谱软化现象. 压力在31.5-60.8 GPa时, 压致效应与自发磁化对诸原子的作用达到了稳定平衡, 表现出了声子谱稳定. 压力大于61.3 GPa时, 随着压力的增大压力诱导体系动力学不稳定性越强. 通过软模相变理论对于-Fe4N, 在10 GPa下的声学支声子的M点处软化现象的处理, 发现了动力学稳定的高压新相P2/m-Fe4N. 压力小于1 GPa时高压新相P2/m-Fe4N 是热力学稳定的相, 且磁矩与-Fe4N的磁矩几乎相同. 2.9-19 GPa时, P2/m相的焓比相的焓小, 基态结构更稳定. 大于20 GPa时, 两相磁矩几乎相同.

关键词:

Abstract

By using projection augmented plane wave method (PAW) and based on the density functional theory, the stability of lattice dynamics and the magnetism of ordered crystalline alloy -Fe4N are studied at high external pressures. In comparison with the phonon spectrum of -Fe4N without considering the spin-polarization, it is found that the ground-state lattice dynamics stability of the ferromagnetic phase -Fe4N is induced by the spontaneous magnetization at pressures below 1 GPa. The phonon spectra at point (0.37, 0.37, 0) in line , points X and M become softening at pressures between 1.03 and 31.5 GPa. The pressure-induced effect and the spontaneous magnetization effect on the atoms reach a stable equilibrium state at the pressures between 31.5 and 60.8 GPa, which result in the phonon spectrum stability. As the pressure exceeds 61.3 GPa, the system becomes more instable dynamically with the increase of the external pressure. The softening at point M of the acoustic phonon is treated by the soft-mode phase theory at 10 GPa, and a new dynamic stability high-pressure phase with a space group of P2/m is found. This new phase is thermodynamically stable and possesses the same magnetic moments as that of -Fe4N at pressures below 1 GPa. The enthalpy value of the phase P2/m is less than that of phase at the pressures between 2.9 and 19 GPa, therefore its ground-state structure is more stable. As the pressure exceeds 20 GPa, both phases possess almost the same magnetic moments.

Keywords:

ferromagnetic collapse at critical pressure /
soft-mode phase theory /
first principle /

作者及机构信息

1.
沈阳化工大学数理系, 沈阳 110142;

2.
东北大学理学院, 沈阳 110004

基金项目: 国家自然科学基金(批准号: 11374215)和吉林大学超硬材料国家重点实验室开放课题资助项目(批准号: 201304), 中国博士后科学基金面上资助项目(批准号: 200940501018)和辽宁省教育厅科学研究项目(批准号: L2014172)资助的课题.

Authors and contacts

1.
Department of Mathematics and Physics, Shenyang University of Chemical Technology, Shenyang 110142, China;

2.
College of Science, Northeastern University, Shenyang 110004, China

Funds: Project supported by the National Natural Science Foundation of China (Grant No. 11374215), the Open Project of State Key Laboratory of Superhard Materials (Jilin University, China) (Grant No. 201304), the Scientific Research Foundation of the China Postdoctoral Program (Grant No. 200940501018), and the Scientific Study Project from Liaoning Ministry of Education, China (Grant No. L2014172).

参考文献

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[12]	Wu Z J, Meng J 2007 Appl. Phys. Lett. 90 241901
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[14]	Takahashi Y, Imai Y, Kumagai T 2011 J. Magn. Magn. Mater. 323 2941
[15]	Monachesi P, Bjorkman T, Gasche T, Eriksson O 2013 Phys. Rev. B 88 054420
[16]	Rebaza A V G, Desimoni J, Blanca E P 2009 Physica B 404 2872
[17]	Perdew J P, Burke S, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[18]	Zhang W X 2011 J. Magn. Magn. Mater. 323 2206
[19]	Landau L D 1937 Phys. Z. Soviet. 11 26
[20]	Landau L D 1937 JETP 7 19
[21]	Landau L D, Lifshitz E M 2007 Statistical Physics (Part I) Third Edition (Oxford: Butterworth-Heinemann) pp446-516
[22]	Scott J F 1974 Rev. Mod. Phys. 46 83
[23]	Shirane G 1974 Rev. Mod. Phys. 46 437
[24]	Baroni S, Gironcoli Sd, Corso A D, Giannozzi P 2001 Rev. Mod. Phys. 73 515
[25]	Togo A, Oba F, Tanaka I 2008 Phys. Rev. B 78 134106
[26]	Kresse G, Furthmller J 1996 Phys. Rev. B 54 11169
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[28]	Kresse G, Joubert D 1999 Phys. Rev. B 59 1758
[29]	Kresse G, Hafner J 1993 Phys. Rev. B 47 558
[30]	Blöchl P E 1994 Phys. Rev. B 50 17953
[31]	FRAZER B C 1958 Phys. Rev. 112 751
[32]	Jacobs H, Rechenbach D, Zachwieja U 1995 J. Alloys Compd. 227 10
[33]	Deng C M, Hou C F, Bao L L, Shi X R, Li Y W, Wang J G, Jiao H J 2007 Chem. Phys. Lett. 448 83
[34]	Silberclitt R 1969 Phys. Rev. 188 786

施引文献

[1]	Yamaguchi T, Sakita M, Nakamura M 1994 J. Magn. Magn. Mater. 215-216 529
[2]	Chen S K, Jin S, Tiefel T H, Hsieh Y F 1991 J. Appl. Phys. 70 6247
[3]	Elliott N 1963 Phys. Rev. 129 1120
[4]	Gallego J M, Boerma D O, Miranda R, Yndurain F 2005 Phys. Rev. Lett. 95 136102
[5]	Telling N D, Jones G A, Faunce C A, Grundy P J, Blythe H J, Joyce D E 2001 J: Vac. Sci. Technol. A 19 405
[6]	Kokado S, Fujima N, Harigaya K, Shimizu H, Sakuma A 2006 Phys. Stat. Sol. 3 3303
[7]	Kokado S, Fujima N, Harigaya K, Shimizu H, Sakuma A 2006 Phys. Rev. B 73 172410
[8]	Blancá E P, Desimoni J, Christensen N E, Emmerich H, Cottenier S 2009 Phys. Status Solidi B 246 909
[9]	Kong Y, Zhou R J, Li F S 1996 Phys. Rev. B 54 5460
[10]	Lv Z Q, Gao Y, Sun S H, Qv M G, Wang Z H, Shi Z P, Fu W T 2013 J. Magn. Magn. Mater. 333 39
[11]	Music D, Schneider J M 2006 Appl. Phys. Lett. 88 031914
[12]	Wu Z J, Meng J 2007 Appl. Phys. Lett. 90 241901
[13]	Zhao E J, Xiang H P, Meng J, Wu Z J 2007 Chem. Phys. Lett. 449 96
[14]	Takahashi Y, Imai Y, Kumagai T 2011 J. Magn. Magn. Mater. 323 2941
[15]	Monachesi P, Bjorkman T, Gasche T, Eriksson O 2013 Phys. Rev. B 88 054420
[16]	Rebaza A V G, Desimoni J, Blanca E P 2009 Physica B 404 2872
[17]	Perdew J P, Burke S, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[18]	Zhang W X 2011 J. Magn. Magn. Mater. 323 2206
[19]	Landau L D 1937 Phys. Z. Soviet. 11 26
[20]	Landau L D 1937 JETP 7 19
[21]	Landau L D, Lifshitz E M 2007 Statistical Physics (Part I) Third Edition (Oxford: Butterworth-Heinemann) pp446-516
[22]	Scott J F 1974 Rev. Mod. Phys. 46 83
[23]	Shirane G 1974 Rev. Mod. Phys. 46 437
[24]	Baroni S, Gironcoli Sd, Corso A D, Giannozzi P 2001 Rev. Mod. Phys. 73 515
[25]	Togo A, Oba F, Tanaka I 2008 Phys. Rev. B 78 134106
[26]	Kresse G, Furthmller J 1996 Phys. Rev. B 54 11169
[27]	Kresse G, Furthmller J 1996 Comput. Mater. Sci. 6 15
[28]	Kresse G, Joubert D 1999 Phys. Rev. B 59 1758
[29]	Kresse G, Hafner J 1993 Phys. Rev. B 47 558
[30]	Blöchl P E 1994 Phys. Rev. B 50 17953
[31]	FRAZER B C 1958 Phys. Rev. 112 751
[32]	Jacobs H, Rechenbach D, Zachwieja U 1995 J. Alloys Compd. 227 10
[33]	Deng C M, Hou C F, Bao L L, Shi X R, Li Y W, Wang J G, Jiao H J 2007 Chem. Phys. Lett. 448 83
[34]	Silberclitt R 1969 Phys. Rev. 188 786

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