Effect of doping concentration on the antiferromagnetic transition temperature of multiferroic YMnO3: A first-principles study

被引：0

作者：

Chen, D. ^{[1
]}

Wang, Y. J. ^{[1
]}

Zhu, Y. L. ^{[1
,2
]}

Ma, X. L. ^{[1
,2
,3
]}

机构：

[1] Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, 72 Wenhua Rd, Shenyang 110016, Liaoning, Peoples R China

[2] Bay Area Ctr Electron Microscopy, Songshan Lake Mat Lab, Dongguan 523808, Guangdong, Peoples R China

[3] Chinese Acad Sci, Inst Phys, Beijing 100190, Peoples R China

来源：

COMPUTATIONAL MATERIALS SCIENCE | 2023年 / 218卷

基金：

中国国家自然科学基金;

关键词：

First-principles; Concentration; Electronic structure; Magnetic property; HexagonalYMnO3; BEHAVIOR;

D O I：

10.1016/j.commatsci.2022.111999

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Hexagonal YMnO3 is an attractive multiferroic material whose polarization and magnetic orders are strongly coupled with each other. Doping different cations in hexagonal YMnO3 would influence its properties, especially the magnetic transition temperature (the Ne ' el temperature). In this work, by using first-principles calculations, we not only studied the effects of doping Fe and Cr ions at the Mn-site on the Ne ' el temperature, but also revealed that the variations of electronic structures and the extents of orbital coupling overlaps are both factors to determine the magnetic interaction strength and Ne ' el temperature for YMn1-x(Fe,Cr)xO3 (0 <= x < 0.3). Besides the Mn-site, doping rare earth element (La) at the non-magnetic Y-site also influences the Ne ' el temperature. These results are important to provide more understanding about the performance of multiferroic materials.

引用

页数：5

共 27 条

[1] PROJECTOR AUGMENTED-WAVE METHOD
BLOCHL, PE
[J]. PHYSICAL REVIEW B, 1994, 50 (24): : 17953 - 17979
[2] Effect of transition metal (TM) doping on structural and magnetic properties in hexagonal YMn0.917TM0.083O3 systems
Chen, Dong
Wang, Yu-Jia
Zhu, Yin-Lian
Ma, Xiu-Liang
[J]. HELIYON, 2018, 4 (12):
[3] Effects of Cr doping on the magnetic properties of multiferroic YMnO3
Han, Tai-Chun
Wu, I-Chu
Hsu, Hsin-Kai
[J]. JOURNAL OF APPLIED PHYSICS, 2014, 115 (17)
[4] Correlation between magnetic ordering and electric polarization in YMn1-xFexO3 nanocrystalline materials
Han, Tai-Chun
Wu, Pei-Jung
Shih, Yi-Lun
[J]. JOURNAL OF APPLIED PHYSICS, 2012, 111 (07)
[5] Electrostatic topology of ferroelectric domains in YMnO3
Jungk, Tobias
Hoffmann, Akos
Fiebig, Manfred
Soergel, Elisabeth
[J]. APPLIED PHYSICS LETTERS, 2010, 97 (01)
[6] Synthesis and NTC properties of YCr1-xMnxO3 ceramics sintered under nitrogen atmosphere
Kamlo, A. Ngueteu
Bernard, J.
Lelievre, C.
Houivet, D.
[J]. JOURNAL OF THE EUROPEAN CERAMIC SOCIETY, 2011, 31 (08) : 1457 - 1463
[7] Effect of Dy doping in frustrated multiferroic h -YMnO3
Kaushik, S. D.
Singh, A. K.
Siruguri, V.
Patnaik, S.
[J]. SOLID STATE PHYSICS: PROCEEDINGS OF THE 55TH DAE SOLID STATE PHYSICS SYMPOSIUM 2010, PTS A AND B, 2011, 1349 : 1283 - +
[8] Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
Kresse, G
Furthmuller, J
[J]. PHYSICAL REVIEW B, 1996, 54 (16): : 11169 - 11186
[9] Effect of atmosphere annealing on the magnetic and dielectric properties of YMn0.8Fe0.2O3 multiferroic ceramics
Ma, Yan
Wang, Xi Tang
Wang, Zhou Fu
Liu, Hao
Wang, Zhuo
Zou, Qian
Yang, Cheng Yan
Zhang, Zhong Tang
Zeng, Wen Wu
[J]. JOURNAL OF MATERIALS SCIENCE-MATERIALS IN ELECTRONICS, 2015, 26 (11) : 8581 - 8587
[10] SPECIAL POINTS FOR BRILLOUIN-ZONE INTEGRATIONS
CHADI, DJ
[J]. PHYSICAL REVIEW B, 1977, 16 (04): : 1746 - 1747

← 1 2 3 →