A tetragonal phase Mn2B2 sheet: a stable room temperature ferromagnet with sizable magnetic anisotropy

被引:36
作者
Abdullahi, Yusuf Zuntu [1 ,2 ]
Vatansever, Zeynep Demir [3 ]
Akturk, Ethem [1 ,4 ]
Akinci, Umit [3 ]
Akturk, Olcay Uzengi [4 ,5 ]
机构
[1] Adnan Menderes Univ, Dept Phys, TR-09010 Aydin, Turkey
[2] Kaduna State Univ, Fac Sci, Dept Phys, PMB 2339, Kaduna, Kaduna State, Nigeria
[3] Dokuz Eylul Univ, Fac Sci, Phys Dept, Tinaztepe Campus, TR-35390 Izmir, Turkey
[4] Adnan Menderes Univ, Nanotechnol Applicat & Res Ctr, TR-09010 Aydin, Turkey
[5] Adnan Menderes Univ, Dept Elect & Elect Engn, TR-09100 Aydin, Turkey
关键词
METAL; MONOLAYER; STABILITY;
D O I
10.1039/d0cp00503g
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Exploring the magnetic properties of two-dimensional (2D) metal boride (MBene) sheets for spin-based electronics is gaining importance for developing electronic devices. Through combined first-principles calculations and Monte Carlo simulations, we present a new tetragonal Mn2B2 (tetra-Mn2B2) sheet. The tetra-Mn2B2 sheet shows metallic ferromagnetism (2.65 mu(B) per Mn atom) with excellent stability. Moreover, it is demonstrated that the tetra-Mn2B2 sheet holds promise for experimental synthesis within an acceptable range from the results of stability tests of tetra-Mn2B2. We also find that the magnetic anisotropy (MAE) of the 2D tetra-Mn2B2 sheet is significantly increased under an electric field. The Curie temperature (T-C) of the tetra-Mn2B2 sheet is calculated as 406 K. This 2D tetra-Mn2B2 with a high Curie temperature can serve as a promising candidate for future magnetoelectronics applications.
引用
收藏
页码:10893 / 10899
页数:7
相关论文
共 43 条
[1]   ATOMS IN MOLECULES [J].
BADER, RFW .
ACCOUNTS OF CHEMICAL RESEARCH, 1985, 18 (01) :9-15
[2]  
Binder K., 2009, A Guide to Monte Carlo Simulations in Statistical Physics
[3]   Tetragonal and trigonal Mo2B2 monolayers: two new low-dimensional materials for Li-ion and Na-ion batteries [J].
Bo, Tao ;
Liu, Peng-Fei ;
Zhang, Junrong ;
Wang, Fangwei ;
Wang, Bao-Tian .
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2019, 21 (09) :5178-5188
[4]   TM@gt-C3N3 monolayers: high-temperature ferromagnetism and high anisotropy [J].
Choudhuri, Indrani ;
Garg, Priyanka ;
Pathak, Biswarup .
JOURNAL OF MATERIALS CHEMISTRY C, 2016, 4 (35) :8253-8262
[5]   Linear response approach to the calculation of the effective interaction parameters in the LDA+U method [J].
Cococcioni, M ;
de Gironcoli, S .
PHYSICAL REVIEW B, 2005, 71 (03)
[6]   Exploring the electronic and magnetic properties of new metal halides from bulk to two-dimensional monolayer: RuX3 (X = Br, I) [J].
Ersan, Fatih ;
Vatansever, Erol ;
Sarikurt, Sevil ;
Yuksel, Yusuf ;
Kadioglu, Yelda ;
Ozaydin, H. Duygu ;
Akturk, Olcay Uzengi ;
Akinci, Umit ;
Akturk, Ethem .
JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS, 2019, 476 :111-119
[7]   Two-Dimensional Tetragonal Titanium Carbide: a High-Capacity and High-Rate Battery Material [J].
Fan, Dong ;
Lu, Shaohua ;
Guo, Yundong ;
Hu, Xiaojun .
JOURNAL OF PHYSICAL CHEMISTRY C, 2018, 122 (27) :15118-15124
[8]   Tuning Noncollinear Spin Structure and Anisotropy in Ferromagnetic Nitride MXenes [J].
Frey, Nathan C. ;
Kumar, Hemant ;
Anasori, Babak ;
Gogotsi, Yury ;
Shenoy, Vivek B. .
ACS NANO, 2018, 12 (06) :6319-6325
[9]   Dynamical matrices, born effective charges, dielectric permittivity tensors, and interatomic force constants from density-functional perturbation theory [J].
Gonze, X ;
Lee, C .
PHYSICAL REVIEW B, 1997, 55 (16) :10355-10368
[10]   Semiempirical GGA-type density functional constructed with a long-range dispersion correction [J].
Grimme, Stefan .
JOURNAL OF COMPUTATIONAL CHEMISTRY, 2006, 27 (15) :1787-1799