Phonon stability and magnetism of -Fe4N crystalline state alloys at high pressure

Cheng Tai-Min; Sun Teng; Zhang Long-Yan; Zhang Xin-Xin; Zhu Lin; Li Lin

doi:10.7498/aps.64.156301

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 /

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).

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Cited By

[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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Vol. 64, Issue 15 - 2015-08-05

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