Electronic structures of mnb soft magnet

Electronic structures of MnB soft magnet Electronic structures of MnB soft magnet Jihoon Park, Yang Ki Hong, Hyun Kyu Kim, Woncheol Lee, Chang Dong Yeo, Seong Gon Kim, Myung Hwa Jung, Chul Jin Choi, a[.]

Electronic structures of MnB soft magnet Jihoon Park, Yang-Ki Hong, Hyun-Kyu Kim, Woncheol Lee, Chang-Dong Yeo, Seong-Gon Kim, Myung-Hwa Jung, Chul-Jin Choi, and Oleg N Mryasov Citation: AIP Advances 6, 055911 (2016); doi: 10.1063/1.4943240 View online: http://dx.doi.org/10.1063/1.4943240 View Table of Contents: http://aip.scitation.org/toc/adv/6/5 Published by the American Institute of Physics Articles you may be interested in Fabrication and magnetic property of MnB alloy AIP Advances 97, 10M51210M512 (2005); 10.1063/1.1851953 AIP ADVANCES 6, 055911 (2016) Electronic structures of MnB soft magnet Jihoon Park,1 Yang-Ki Hong,1 Hyun-Kyu Kim,1 Woncheol Lee,1 Chang-Dong Yeo,2 Seong-Gon Kim,3 Myung-Hwa Jung,4 Chul-Jin Choi,5 and Oleg N Mryasov6 Department of Electrical and Computer Engineering and MINT Center, The University of Alabama, Tuscaloosa, Alabama 35487, USA Department of Mechanical Engineering, Texas Tech University, Lubbock, TX 79409, USA Department of Physics & Astronomy and Center for Computational Sciences, Mississippi State University, Mississippi State, Mississippi 39792, USA Department of Physics, Sogang University, Seoul 121-742, South Korea Korea Institute of Materials Science, Changwon, Kyung-Nam, South Korea Department of Physics and Astronomy and MINT Center, The University of Alabama, Tuscaloosa, Alabama 35487, USA (Presented 15 January 2016; received November 2015; accepted 15 December 2015; published online March 2016) We have calculated the electronic structure of MnB using first-principles calculations based on the density functional theory within the local-spin-density approximation The temperature dependence of saturation magnetization [Ms(T)] was calculated by mean field approximation The calculated density of states (DOS) shows that the energy region near the Fermi energy (EF) is mostly attributed to the d bands of Mn The saturation magnetizations (Ms) of MnB were calculated to be 964.5 emu/cm3 (1.21 T) at K and 859.3 emu/cm3 (1.08 T) at 300 K The calculated Ms at 300 K is in good agreement with experimental Ms of 851.5 emu/cm3 C 2016 Author(s) All article content, except where otherwise noted, is licensed under a Creative Commons Attribution 3.0 Unported License [http://dx.doi.org/10.1063/1.4943240] The 3d transition metal borides have received much attention because of their hardness, high melting point, wear resistance, corrosion resistance, and catalytic properties, as well as good electric and thermal conduction and magnetic properties.1–5 We are interested in MnB due to its high saturation magnetization (Ms) and low coercivity (Hci) Although Hund’s rule predicts the highest magnetic moment for Mn among all the 3d transition metals, Mn metal shows antiferromagnetic behavior due to its close atomic distance, filling the outer electron shell with electrons of both up and down spins Therefore, in order to increase the distance between Mn atoms, second and third elements have been doped into the Mn metals.6 Likewise, B doping into Mn metal increases the distance between Mn atoms, therefore, transition from antiferromagnetic to ferromagnetic order occurs, and its magnetic moment increases In this paper, in order to gain more insight into magnetic properties of the 3d transition metal boride MnB alloy, we have performed first-principles calculations to calculate electronic structures We report theoretical Ms, anisotropy constant (K) and temperature dependence of saturation magnetization [Ms(T)] The WIEN2k package7 was used to perform first-principles calculations The package is based on the density functional theory (DFT) and uses the full-potential linearized augmented plane wave (FPLAPW) method with the dual basis set For the MnB calculations, the 3p, 3d, and 4s states of Mn and the 2s and 2p states of B were treated as valence states All calculations used a 12 × 12 × 17 mesh generating 2,448 k-points in the irreducible part of the Brillouin zone The muffin tin radii (RMT) were 2.09 a.u for Mn and 1.63 a.u for B Fig illustrates the crystal structure of MnB with experimental lattice constants a = 5.58 Å, b = 2.98 Å and c = 4.15 Å8 used in the present calculations All spin-polarized and spin-orbit coupling calculations are based on the density functional theory within the local-spin-density approximation (LSDA) The spin-polarized and spin-orbit coupling calculations were performed for different magnetization directions and their relative total energies (∆E) are summarized in Table I The lowest 2158-3226/2016/6(5)/055911/4 6, 055911-1 © Author(s) 2016 055911-2 Park et al AIP Advances 6, 055911 (2016) FIG Crystal structures of MnB with atom colored as Mn-red and B-black TABLE I Magnetization directions and corresponding relative energies (∆E) in the unit of mRy Magnetization direction ∆E (mRy) 001 010 100 011 101 110 111 0.00000 −0.02905 −0.01597 −0.00222 −0.01267 −0.01507 −0.05951 FIG Density of states (DOS) for MnB The black line represents the total DOS, and blue and green lines represent the partial DOS of Mn and B, respectively The red vertical line corresponds to the Fermi energy (E F) total energy is found for the magnetization direction of in the MnB crystal structure, therefore, the spins tend to align in direction at zero applied magnetic field The second lowest energy is found when magnetization is in direction Therefore, if the spins rotate through direction from direction, the anisotropy constant (K) of MnB can be calculated by the total energy difference between and spin configurations, 055911-3 Park et al AIP Advances 6, 055911 (2016) TABLE II The calculated spin and orbital magnetic moments per formula unit (f.u.) and Mn and B atoms for MnB in the unit of µ B Spin Moment Direction of magnetization Spin-polarized Orbital Moment Total Moment f.u Mn | B f.u Mn | B f.u Mn | B 1.802 1.779 1.862 | −0.060 1.837 | −0.058 0.01563 0.01587 | −0.00024 1.802 1.795 1.862 | −0.060 1.853 | −0.058 TABLE III The calculated magnetic moments per formula unit (µ B/f.u.) and corresponding magnetizations (emu/cm3) and magnetic flux densities (T) of MnB Cala Cal.b Exp.c Magnetic Moment (µ B/f.u.) Magnetization (emu/cm3) Magnetic Flux Density (T) 1.795 1.914 - 964.5 1034.4 799.8 1.21 1.30 1.00 a This work, WIEN2k calculations within the DFT-LSDA WIEN2k calculations within the DFT-GGA c Ref 10 bulk bRef FIG The calculated temperature dependence of magnetization Ms(T) for MnB The Ms (T) is compared with calculated and experimental magnetizations ∆E = E − E = 0.03046 meV/u.c., corresponding to K of 9.6 × 106 erg/cm3 which is higher than the calculated K of 3.3 × 106 erg/cm3 at 300 K by the Law of Approach to Saturation.9 Fig shows the density of states (DOS) of MnB It is seen that the energy region near the Fermi energy (EF) is mostly attributed to d bands of Mn, therefore, the magnetic moment of MnB is mostly contributed by the d bands of Mn The spin and orbital magnetic moments from the spin-polarized and spin-orbit coupling calculations for Mn and B are listed in Table II The total magnetic moment of MnB, i.e., 1.795 µB/f.u., is converted to 964.5 emu/cm3 (1.21 T), and compared with calculated9 and experimental10 results in Table III It is seen that the calculated spin moments are in good agreement with the calculated and experimental results in the references We used the mean field approximation (MFA)11 to calculate Ms(T), given by: Ms (T) = Ms (0)BJ (τ) (1) where Ms (0) is the saturation magnetization at K, BJ is the Brillouin function with angular quantum number (J) and normalized temperature (τ = T/Tc ) The calculated Ms (0) of 964.5 emu/cm3 055911-4 Park et al AIP Advances 6, 055911 (2016) and J of two and experimental Tc of 578 K10 were used to calculate the Ms (T) The calculated Ms (T) is shown in Fig and compared with calculated and experimental Ms.9,10 It is seen that the calculated Ms (T) is in good agreement with the previously reported results The calculated Ms at 300 K is 859.3 emu/cm3 (1.08 T) which is close to the experimental Ms of 851.5 emu/cm3.9 According to the calculated Ms (T) and experimental Ms at 300 K, the Ms of MnB (859.3 emu/cm3) is higher than that of permalloy (721.5 emu/cm3),12 but the K of MnB (9.6 × 106 erg/cm3) at K In summary, first-principles calculations were performed on MnB alloy to investigate its electronic structure The density of states (DOS) and corresponding saturation magnetization (Ms) at K were calculated The calculated Ms and experimental Tc were used to obtain temperature dependence of magnetization [Ms(T)], and compared with previously reported calculated and experimental results Ms and anisotropy constant (K) were calculated to be 859.3 emu/cm3 at 300 K and 9.6 × 106 erg/cm3 at K, respectively This work was supported in part by the NSF-CMMI under award numbers 1463301 and 1463078 P Mohn and D G Pettifor, J Phys C Solid State Phys 21, 2829 (1988) G Li and D Wang, J Phys Condens Matter 1, 1799 (1989) W Y Ching, Y.-N Xu, B N Harmon, J Ye, and T C Leung, Phys Rev B 42, 4460 (1990) B Xiao, J D Xing, S F Ding, and W Su, Physica B 403, 1723 (2008) P H Lee, Z R Xiao, K L Chen, Y Chen, S W Kao, and T S Chin, Physica B 404, 2009 (1989) J H Park, Y K Hong, J J Lee, W C Lee, S G Kim, and C J Choi, Metal 4, 455 (2014) P Blaha, K Schwarz, G K H Madsen, D Kvasnicka, and J Luitz, WIEN2k (Inst f Materials Chemistry TU, Vienna, 2001) G Pradelli, C Gianoglio, and E Quadrini, “Ricerca sui boruri di cobalto e manganese,” Metallurgia Italiana 70, 122 (1978) T Simsek and S Ozcan, IEEE Trans Magn 51, p 2001903 (2015) 10 H Zhu, C Ni, F Zhang, Y Du, and J Q Xiao, J Appl Phys 97, 10M512 (2005) 11 B D Cullity and C D Graham, Introduction to Magnetic Materials, 2nd ed (Wiley, Hoboken, NJ, USA, 2009), p 121 12 C Luo, Y Fu, D Zhang, S Yuan, Y Zhai, S Dong, and H Zhai, J Magn Magn Mater 374, 711 (2015) ...AIP ADVANCES 6, 055911 (2016) Electronic structures of MnB soft magnet Jihoon Park,1 Yang-Ki Hong,1 Hyun-Kyu Kim,1 Woncheol Lee,1 Chang-Dong Yeo,2... calculated magnetic moments per formula unit (µ B/f.u.) and corresponding magnetizations (emu/cm3) and magnetic flux densities (T) of MnB Cala Cal.b Exp.c Magnetic Moment (µ B/f.u.) Magnetization... 055911 (2016) FIG Crystal structures of MnB with atom colored as Mn-red and B-black TABLE I Magnetization directions and corresponding relative energies (∆E) in the unit of mRy Magnetization direction