Microscopic Magnetic Origin of Rhombohedral Distortion in NiO
-
Abstract
Numerous investigations have been conducted to explore the structural phase transition in antiferromagnetic 3 transition metal monoxides accompanied by appearance of magnetic phase transition. However, how the spins induce distortion in the high symmetric structure has not yet been fully understood. In this study, the monoxide NiO is used as an example to investigate what lowers the structural symmetry. By comparing two different magnetic structures, our results reveal that the spin–lattice coupling is responsible for such a structural distortion. Then, a spin–lattice model, including the strain component, is constructed to simulate the transition procedure. Moreover, the results from the first-principles calculations are used to compare with our model results. Both first-principles calculations and model simulations clarify the structural phase transition caused by a unique magnetic arrangement. -
-
References
[1] Greenwald S and Smart J S 1950 Nature 166 523 doi: 10.1038/166523a0[2] Roth W L 1958 Phys. Rev. 110 1333 doi: 10.1103/PhysRev.110.1333[3] Schrön A, Rödl C, and Bechstedt F 2012 Phys. Rev. B 86 115134 doi: 10.1103/PhysRevB.86.115134[4] Sawatzky G A and Allen J W 1984 Phys. Rev. Lett. 53 2339 doi: 10.1103/PhysRevLett.53.2339[5] Rooksby H 1948 Acta Crystallogr. 1 226 doi: 10.1107/S0365110X48000612[6] Cracknell A P and Joshua S J 1969 Mathematical Proceedings of the Cambridge Philosophical Society 66 493 doi: 10.1017/S0305004100045229[7] Sugiyama I, Shibata N, Wang Z, Kobayashi S, Yamamoto T, and Ikuhara Y 2013 Nat. Nanotechnol. 8 266 doi: 10.1038/nnano.2013.45[8] Lin W, Chen K, Zhang S, and Chien C L 2016 Phys. Rev. Lett. 116 186601 doi: 10.1103/PhysRevLett.116.186601[9] Machado F L A, Ribeiro P R T, Holanda J, Rodríguez-Suárez R L, Azevedo A, and Rezende S M 2017 Phys. Rev. B 95 104418 doi: 10.1103/PhysRevB.95.104418[10] Bartel L C and Morosin B 1971 Phys. Rev. B 3 1039 doi: 10.1103/PhysRevB.3.1039[11] Toussaint C 1971 J. Appl. Crystallogr. 4 293 doi: 10.1107/S0021889871007003[12] Krüger E 2020 Symmetry 12 56 doi: 10.3390/sym12010056[13] Morosin B 1970 Phys. Rev. B 1 236 doi: 10.1103/PhysRevB.1.236[14] Cheetham A K and Hope D A O 1983 Phys. Rev. B 27 6964 doi: 10.1103/PhysRevB.27.6964[15] Rodbell D S and Owen J 1964 J. Appl. Phys. 35 1002 doi: 10.1063/1.1713351[16] Balagurov A M, Bobrikov I A, Sumnikov S V, Yushankhai V Y, and Mironova-Ulmane N 2016 JETP Lett. 104 88 doi: 10.1134/S0021364016140071[17] Li Y Y 1955 Phys. Rev. 100 627 doi: 10.1103/PhysRev.100.627[18] Phillips T G and White R L 1967 Phys. Rev. 153 616 doi: 10.1103/PhysRev.153.616[19] Pask J E, Singh D J, Mazin I I, Hellberg C S, and Kortus J 2001 Phys. Rev. B 64 024403 doi: 10.1103/PhysRevB.64.024403[20] Linnera J and Karttunen A J 2019 Phys. Rev. B 100 144307 doi: 10.1103/PhysRevB.100.144307[21] Harrison W A 2007 Phys. Rev. B 76 054417 doi: 10.1103/PhysRevB.76.054417[22] Kresse G and Furthmüller J 1996 Comput. Mater. Sci. 6 15 doi: 10.1016/0927-02569600008-0[23] Kresse G and Joubert D 1999 Phys. Rev. B 59 1758 doi: 10.1103/PhysRevB.59.1758[24] Perdew J P, Burke K, and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865 doi: 10.1103/PhysRevLett.77.3865[25] Dudarev S L, Botton G A, Savrasov S Y, Humphreys C J, and Sutton A P 1998 Phys. Rev. B 57 1505 doi: 10.1103/PhysRevB.57.1505[26] Li L and Kanai Y 2015 Phys. Rev. B 91 235304 doi: 10.1103/PhysRevB.91.235304[27] Li X, Yu H, Lou F, Feng J, Whangbo M H, and Xiang H 2021 Molecules 26 26 doi: 10.3390/molecules26010026[28] Lu X Z, Wu X, and Xiang H J 2015 Phys. Rev. B 91 100405 doi: 10.1103/PhysRevB.91.100405[29] Ni J Y, Li X Y, Amoroso D, He X, Feng J S, Kan E J, Picozzi S, and Xiang H J 2021 Phys. Rev. Lett. 127 247204 doi: 10.1103/PhysRevLett.127.247204[30] Hutchings M T and Samuelsen E J 1972 Phys. Rev. B 6 3447 doi: 10.1103/PhysRevB.6.3447[31] Shanker R and Singh R A 1973 Phys. Rev. B 7 5000 doi: 10.1103/PhysRevB.7.5000[32] Coey J M D 2009 Magnetism and Magnetic Materials New York: Cambridge University Press[33] Shull C G, Strauser W A, and Wollan E O 1951 Phys. Rev. 83 333 doi: 10.1103/PhysRev.83.333[34] Li J, Feng J, Wang P, Kan E, and Xiang H 2021 Sci. Chin. Phys. Mech. & Astron. 64 286811 doi: 10.1007/s11433-021-1717-9