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Chin. Phys. B, 2020, Vol. 29(7): 077508    DOI: 10.1088/1674-1056/ab9617
CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES Prev   Next  

Degenerate antiferromagnetic states in spinel oxide LiV2O4

Ben-Chao Gong(龚本超)1, Huan-Cheng Yang(杨焕成)2,1, Kui Jin(金魁)3,4, Kai Liu(刘凯)1, Zhong-Yi Lu(卢仲毅)1
1 Department of Physics and Beijing Key Laboratory of Opto-electronic Functional Materials & Micro-nano Devices, Renmin University of China, Beijing 100872, China;
2 Beijing Computational Science Research Center, Beijing 100193, China;
3 Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China;
4 Collaborative Innovation Center of Quantum Matter, Beijing 100190, China
Abstract  The magnetic and electronic properties of spinel oxide LiV2O4 have been systematically studied by using the spin-polarized first-principles electronic structure calculations. We find that a series of magnetic states, in which the ferromagnetic (FM) V4 tetrahedra are linked together through the corner-sharing antiferromagnetic (AFM) V4 tetrahedra, possess degenerate energies lower than those of other spin configurations. The large number of these energetically degenerated states being the magnetic ground state give rise to strong magnetic frustration as well as large magnetic entropy in LiV2O4. The corresponding band structure and density of states of such a typical magnetic state in this series, i.e., the ditetrahedron (DT) AFM state, demonstrate that LiV2O4 is in the vicinity of a metal-insulator transition. Further analysis suggests that the t2g and eg orbitals of the V atoms play different roles in the magnetic exchange interactions. Our calculations are consistent with previous experimental measurements and shed light on understanding the exotic magnetism and the heavy-fermion behavior of LiV2O4.
Keywords:  spinel oxide      magnetic properties      heavy fermion      first-principles calculations     
Received:  05 March 2020      Published:  05 July 2020
PACS:  75.47.Lx (Magnetic oxides)  
  75.30.Mb (Valence fluctuation, Kondo lattice, and heavy-fermion phenomena)  
  71.20.-b (Electron density of states and band structure of crystalline solids)  
Fund: Project supported by the National Key R&D Program of China (Grant Nos. 2017YFA0302903 and 2019YFA0308603), the National Natural Science Foundation of China (Grant Nos. 11774422, 11774424, and 11674374), the CAS Interdisciplinary Innovation Team, the Fundamental Research Funds for the Central Universities, China, and the Research Funds of Renmin University of China (Grant No. 19XNLG13).
Corresponding Authors:  Kai Liu, Zhong-Yi Lu     E-mail:  kliu@ruc.edu.cn;zlu@ruc.edu.cn

Cite this article: 

Ben-Chao Gong(龚本超), Huan-Cheng Yang(杨焕成), Kui Jin(金魁), Kai Liu(刘凯), Zhong-Yi Lu(卢仲毅) Degenerate antiferromagnetic states in spinel oxide LiV2O4 2020 Chin. Phys. B 29 077508

[1] Hill R J, Craig J R and Gibbs G V 1979 Phys. Chem. Minerals 4 317
[2] Johnston D C, Prakash H, Zachariasen W H and Viswanathan R 1973 Mater. Res. Bull. 8 777
[3] Moshopoulou E G 1999 J. Am. Ceram. Soc. 82 3317
[4] Jin K, He G, Zhang X, Maruyama S, Yasui S, Suchoski R, Shin J, Jiang Y, Yu H S, Yuan J, Shan L, Kusmartsev V F, Greene R L and Takeuchi I 2015 Nat. Commun. 6 7183
[5] He G, Jia Y, Hou X, Wei Z, Xie H, Yang Z, Shi J, Yuan J, Shan L, Zhu B, Li H, Gu L, Liu K, Xiang T and Jin K 2017 Phys. Rev. B 95 054510
[6] Strobel P, Cras F L, Seguin L, Anne M and Tarascon J M 1998 J. Soild State Chem. 135 132
[7] Oohara Y, Sugiyama J and Kontani M 1999 J. Phys. Soc. Jpn. 68 242
[8] Maitra T and Valentí R 2007 Phys. Rev. Lett. 99 126401
[9] Fritsch V, Hemberger J, Büttgen N, Scheidt E W, Krug von Nidda H A, Loidl A and Tsurkan V 2004 Phys. Rev. Lett. 92 116401
[10] Zhao K H, Wang Y H, Shi X L, Liu N and Zhang L W 2015 Chin. Phys. Lett. 32 087503
[11] Kondo S, Johnston D C, Swenson C A, Borsa F, Mahajan A V, Miller L L, Gu T, Goldman A I, Maple M B, Gajewski D A, Freeman E J, Dilley N R, Dickey R P, Merrin J, Kojima K, Luke G M, Uemura Y J, Chmaissem O and Jorgensen J D 1997 Phys. Rev. Lett. 78 3729
[12] Auerbach A and Levin K 1986 Phys. Rev. Lett. 57 877
[13] Nekrasov I A, Pchelkina Z V, Keller G, Pruschke T, Held K, Krimmel A, Vollhardt D and Anisimov V I 2003 Phys. Rev. B 67 085111
[14] Anisimov V I, Korotin M A, Zölfl M, Pruschke T, Hur K L and Rice T M 1999 Phys. Rev. Lett. 83 364
[15] Singh D J, Blaha P, Schwarz K and Mazin I I 1999 Phys. Rev. B 60 16359
[16] Arita R, Held K, Lukoyanov A V and Anisimov V I 2007 Phys. Rev. Lett. 98 166402
[17] Tomiyasu K, Iwasa K, Ueda H, Niitaka S, Takagi H, Ohira-Kawamura S, Kikuchi T, Inamura Y, Nakajima K and Yamada K 2014 Phys. Rev. Lett. 113 236402
[18] Hattori K and Tsunetsugu H 2009 Phys. Rev. B 79 035115
[19] Yamashita Y and Ueda K 2003 Phys. Rev. B 67 195107
[20] Koda A, Kadono R, Higemoto W, Ohishi K, Ueda H, Urano C, Kondo S, Nohara M and Takagi H 2004 Phys. Rev. B 69 012402
[21] Ueda Y, Fujiwara N and Yasuoka H 1997 J. Phys. Soc. Jpn. 66 778
[22] Kondo S, Johnston D C and Miller L L 1998 Phys. Rev. B 59 2609
[23] Lee S H, Qiu Y, Broholm C, Ueda Y and Rush J J 2001 Phys. Rev. Lett. 86 5554
[24] Shimizu Y, Takeda H, Tanaka M, Itoh M, Niitaka S and Takagi H 2012 Nat. Commun. 3 981
[25] Burdin S, Grempel D R and Georges A 2002 Phys. Rev. B 66 045111
[26] Lacroix C 2001 Can. J. Phys. 79 1469
[27] Uehara A, Shinaoka H and Motome Y 2015 Phys. Rev. B 92 195150
[28] Fujimoto S 2002 Phys. Rev. B 65 155108
[29] Matsuno J, Fujimori A and Mattheiss L F 1999 Phys. Rev. B 60 1607
[30] Eyert V, Höck K H, Horn S, Loidl A and Riseborough P S 1999 Europhys. Lett. 46 762
[31] Zhang Y H, Meng J and Taft C A 2009 Mol. Phys. 107 1445
[32] Rogers D B, Gillson J L and Gier T E 1967 Solid State Commun. 5 263
[33] Faran O and Volterra V 1997 Solid State Commun. 101 861
[34] Chmaissem O, Jorgensen J D, Kondo S and Johnston D C 1997 Phys. Rev. Lett. 79 4866
[35] Mahajan A V, Sala R, Lee E, Borsa F, Kondo S and Johnston D C 1998 Phys. Rev. B 57 8890
[36] Takeda H, Kato Y, Yoshimura M, Shimizu Y, Itoh M, Niitaka S and Takagi H 2015 Phys. Rev. B 92 045103
[37] Krimmel A, Loidl A, Klemm M, Horn S and Schober H 1999 Phys. Rev. Lett. 82 2919
[38] Fujiwara N, Yasuoka H and Ueda Y 1998 Phys. Rev. B 57 3539
[39] Urano C, Nohara M, Kondo S, Sakai F, Takagi H, Shiraki T and Okubo T 2000 Phys. Rev. Lett. 85 1052
[40] Jönsson P E, Takenaka K, Niitaka S, Sasagawa T, Sugai S and Takagi H 2007 Phys. Rev. Lett. 99 167402
[41] Shimoyamada A, Tsuda S, Ishizaka K, Kiss T, Shimojima T, Togashi T, Watanabe S, Zhang C Q, Chen C T, Matsushita Y, Ueda H, Ueda Y and Shin S 2006 Phys. Rev. Lett. 96 026403
[42] Irizawa A, Shimai K, Nanba T, Niitaka S and Takagi H 2010 J. Phys.: Conf. Ser. 200 012068
[43] Chamberland B L and Hewston T A 1986 Solid State Commun. 58 693
[44] Das S, Zong X, Niazi A, Ellern A, Yan J Q and Johnston D C 2007 Phys. Rev. B 76 054418
[45] Johnston D C 2000 Physica B 281&282 21
[46] Takagi H, Urano C, Kondo S, Nohara M, Ueda Y, Shiraki T and Okubo T 1999 Mater. Sci. Eng. B 63 147
[47] Okabe H, Hiraishi M, Koda A, Kojima K M, Takeshita S, Yamauchi I, Matsushita Y, Kuramoto Y and Kadono R 2019 Phys. Rev. B 99 041113(R)
[48] Blöchl P E 1994 Phys. Rev. B 50 17953
[49] Kresse G and Joubert D 1999 Phys. Rev. B 59 1758
[50] Kresse G and Hafner J 1993 Phys. Rev. B 47 558
[51] Kresse G and Hafner J 1994 J. Phys.: Condens. Matter 6 8245
[52] Kresse G and Furthmüller J 1996 Comput. Mater. Sci. 6 15
[53] Kresse G and Furthmüller J 1996 Phys. Rev. B 54 11169
[54] Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[55] Blöchl P E, Jepsen O and Andersen O K 1994 Phys. Rev. B 49 16223
[56] Becke A D and Johnson E R 2006 J. Chem. Phys. 124 221101
[57] Tran F and Blaha P 2009 Phys. Rev. Lett. 102 226401
[58] Perdew J P, Ruzsinszky A, Tao J M, Staroverov V N, Scuseria G E and Csonka G I 2005 J. Chem. Phys. 123 062201
[59] Liu K, Lu Z Y and Xiang T 2016 Phys. Rev. B 93 205154
[60] Yang H C, Gong B C, Liu K and Lu Z Y 2018 J. Phys.: Condens. Matter 31 025803
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