First-principles study of magnetic properties of alkali metals and alkaline earth metals doped two-dimensional GaN materials

Chen Guo-Xiang; Fan Xiao-Bo; Li Si-Qi; Zhang Jian-Min

doi:10.7498/aps.68.20191246

Abstract

We systematically study the electronic structure and magnetic properties of alkali metals (Li, Na, K and Rb) and alkaline earth metals (Be, Mg and Sr) doped two-dimensional GaN monolayers using the first-principles calculations based on density functional theory. The results show that Be atom is located in the plane of the GaN monolayer, and the other doped atoms reside slightly above the plane. It is found that doping is easier to achieve under the N-rich condition. The total magnetic moment of the alkali metals doped system and the alkaline earth metals doped system are 2μ_B and 1μ_B, respectively, which are presented mainly by the spin-polarized holes of the nearest N atoms of the impurity atoms. The band structures indicate that the four alkali metal atoms doped systems are magnetic semiconductors, and the three alkaline earth metal doped systems are all semi-metallic. For a double M-doped GaN monolayer system, there is a long-range ferromagnetic coupling in the seven elements doped systems, which are realized by the hole-mediated p-p hybrid interaction. The Heisenberg mean field model is used to estimate the Curie temperature. It is found that the long-range ferromagnetic coupling states of Li, Be, Mg and Sr are existent at higher than room temperature, indicating that the four atom-doped two-dimensional GaN monolayers are very good candidates for the room temperature ferromagnetic candidate materials. The alkali metals and alkaline earth metals doped two-dimensional GaN monolayers are expected to play an important role in the studying of spintronics.

Keywords:

Authors and contacts

1.
School of Science, Xi’an Shiyou University, Xi’an 710065, China
2.
School of Physics and Information Technology, Shanxi Normal University, Xi’an 710062, China

Corresponding author: Chen Guo-Xiang, guoxchen@xsyu.edu.cn

Funds: Project supported by the National Natural Science Foundation of China (Grant Nos. 11304246, 11804273), the Natural Science Foundation of Shaanxi Province, China (Grant No. 2019JQ-334), and the Postgraduate Innovation and Practical Ability Training Program of Xi'an Shiyou University, China (Grant No. YCS17111020)

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References

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Cited By

图 1 碱金属和碱土金属掺杂GaN单层结构图　(a) 俯视图; (b) 侧视图

Figure 1. Geometry of alkali and alkali-earth metals doped GaN monolayer: (a) Top view; (b) side view.

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图 2 单原子掺杂GaN单层的自旋电荷密度分布图, 等值面为0.004 eV/Å　(a) Li掺杂; (b) Na掺杂; (c) K掺杂; (d) Rb掺杂; (e) Be掺杂; (f) Mg掺杂; (g) Sr掺杂

Figure 2. Spin charge density distributions of single atom doped GaN monolayer, isosurface is 0.004 eV/Å: (a) Li doping; (b) Na doping; (c) K doping; (d) Rb doping; (e) Be doping; (f) Mg doping; (g) Sr doping.

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图 3 单原子掺杂GaN单层的自旋DOS和PDOS图　(a) 未掺杂; (b) Li掺杂; (c) Na掺杂; (d) K掺杂; (e) Rb掺杂; (f) Be掺杂; (g) Mg掺杂; (h) Sr掺杂

Figure 3. Spin resolved total DOS and PDOS of GaN monolayer doped single-atom: (a) Pristine; (b) Li doping; (c) Na doping; (d) K doping; (e) Rb doping; (f) Be doping; (g) Mg doping; (h) Sr doping.

DownLoad: Full-Size Img PowerPoint

图 4 单原子掺杂GaN单层的能带结构, 图中蓝与红分别代表自旋向上与向下　(a) 未掺杂; (b) Li掺杂; (c) Na掺杂; (d) K掺杂; (e) Rb掺杂; (f) Be掺杂; (g) Mg掺杂; (h) Sr掺杂

Figure 4. Band structures for single atom doped GaN monolayer, the blue and the red respectively represent the spin up and the spin down: (a) Pristine; (b) Li doping; (c) Na doping; (d) K doping; (e) Rb doping; (f) Be doping; (g) Mg doping; (h) Sr doping.

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图 5 (a) 掺杂原子最近邻N原子为中心的局部结构俯视图和侧视图; (b) Li, Be掺杂原子最近邻N原子能级劈裂及电子填充示意图

Figure 5. (a) Top and side views of a local structure centered on the nearest neighboring N atom of the doped atom; (b) schematic diagram of the energy-level splitting and electron filling of the nearest N atom of the Li, Be-doped atom.

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图 6 掺杂原子最近邻N原子的p轨道态密度图　(a) 未掺杂; (b) Li掺杂; (c) Na掺杂; (d) K掺杂; (e) Rb掺杂; (f) Be掺杂; (g) Mg掺杂; (h) Sr掺杂

Figure 6. The p-orbital DOSs of the nearest neighbor N atom of doped atom: (a) Pristine; (b) Li doping; (c) Na doping; (d) K doping; (e) Rb doping; (f) Be doping; (g) Mg doping; (h) Sr doping.

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图 7 (a) Mg掺杂C4构型的自旋电荷密度分布图, 等值面为0.02 eV/Å; (b) Mg掺杂C4构型中Mg-2p, 1N-2p, 2N-2p和3N-2p的PDOS

Figure 7. (a) Spin charge density distribution of the Mg-doped C4 configuration, the isosurface is 0.02 eV/Å; (b) PDOS of Mg-2p, 1N-2p, 2N-2p and 3N-2p in the Mg-doped C4 configuration.

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表 1 两种掺杂模式的能量差$\Delta E$, M原子到GaN单层的距离$\Delta d$, 优化后M—N键长d_M—N, 体系形成能${E_{{\rm{form}}}}$, 三个最近邻N原子磁矩${M_{\rm{N}}}$和体系总磁矩${M_{{\rm{tot}}}}$

Table 1. Energy difference $\Delta E$, distance from the doped atom to the GaN monolayer $\Delta d$, optimized M—N bond length d_M—N, formation energy of doped system ${E_{{\rm{form}}}}$, magnetic moment of the nearest three N atoms around the doped atom ${M_{\rm{N}}}$ and total magnetic moment of doped system ${M_{{\rm{tot}}}}$.

Metals	$\Delta E$/eV	$\Delta d$/Å	d_M—N/Å	${E_{{\rm{form}}}}$/eV		${M_{\rm{N}}}/{\mu _{\rm{B}}}$	${M_{{\rm{tot}}}}/{\mu _{\rm{B}}}$
Metals	$\Delta E$/eV	$\Delta d$/Å	d_M—N/Å	Ga-rich	N-rich	${M_{\rm{N}}}/{\mu _{\rm{B}}}$	${M_{{\rm{tot}}}}/{\mu _{\rm{B}}}$
Li	0.295	1.127	1.972	3.522	3.303	0.543	2
Na	1.202	1.874	2.305	4.224	4.005	0.521	2
K	2.436	2.482	2.657	3.734	3.515	0.531	2
Rb	3.076	2.675	2.796	3.370	3.151	0.525	2
Be	0.000	0.000	1.679	0.582	0.363	0.218	1
Mg	0.089	0.766	1.957	3.821	3.602	0.198	1
Sr	1.956	2.031	2.382	1.324	1.105	0.239	1

DownLoad: CSV

表 2 结构优化后两掺杂原子的距离${d_{{\rm{M}} - {\rm{M}}}}$, 4种构型相对稳定能${E_{{\rm{RS}}}}$, AFM与FM的能量差$\Delta E$, 掺杂体系总磁矩${M_{{\rm{tot}}}}$, coupling为双M原子掺杂的GaN纳米片各构型的磁耦合态

Table 2. Distance between the two doped atoms after structural optimization ${d_{{\rm{M}} - {\rm{M}}}}$, relative stability of the four configurations ${E_{{\rm{RS}}}}$, energy difference between AFM and FM $\Delta E$, total magnetic moment of doped system ${M_{{\rm{tot}}}}$, coupling is the magnetic coupling of various configurations of double M atom doped GaN monolayer.

Metals	Configurations	${d_{{\rm{M}} - {\rm{M}}}}$/Å	${E_{{\rm{RS}}}}$/eV	$\Delta E$/eV	${M_{ {\rm{tot} } } }/{\mu _{\rm B}}$	Coupling
Li	C1 (1, 2)	3.315	0.000	0.313	4	FM
	C2 (1, 3)	5.663	0.318	0.049	4	FM
	C3 (1, 4)	6.475	0.222	0.596	4	FM
	C4 (1, 5)	11.215	0.222	0.034	4	FM
Na	C1 (1, 2)	3.662	0.000	0.308	4	FM
	C2 (1, 3)	5.706	0.329	0.033	4	FM
	C3 (1, 4)	6.475	0.216	0.481	4	FM
	C4 (1, 5)	11.215	0.216	0.014	4	FM
K	C1 (1, 2)	4.147	0.000	0.318	4	FM
	C2 (1, 3)	5.789	0.276	0.032	4	FM
	C3 (1, 4)	6.475	0.142	0.239	4	FM
	C4 (1, 5)	11.215	0.142	0.022	4	FM
Rb	C1 (1, 2)	4.326	0.000	0.322	4	FM
	C2 (1, 3)	5.842	0.272	0.096	4	FM
	C3 (1, 4)	6.475	0.137	0.240	4	FM
	C4 (1, 5)	11.215	0.137	0.019	4	FM
Be	C1 (1, 2)	3.168	0.068	0.289	2	FM
	C2 (1, 3)	5.597	0.000	0.000	2	FM
	C3 (1, 4)	6.475	0.100	0.148	2	FM
	C4 (1, 5)	11.215	0.100	0.119	2	FM
Mg	C1 (1, 2)	3.359	0.000	0.241	2	FM
	C2 (1, 3)	5.651	0.035	–0.003	2	FM
	C3 (1, 4)	6.475	0.080	0.068	2	FM
	C4 (1, 5)	11.215	0.079	0.168	2	FM
Sr	C1 (1, 2)	4.092	0.049	0.194	2	FM
	C2 (1, 3)	5.868	0.124	0.076	2	FM
	C3 (1, 4)	6.475	0.000	–0.002	0	AFM
	C4 (1, 5)	11.215	0.002	0.352	2	FM

DownLoad: CSV

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[9]	Wei J W, Ma Z W, Zeng H, Wang Z Y, Wei Q, Peng P 2012 Aip Adv. 2 042141 Google Scholar
[10]	Tongay S, Zhou J, Ataca C, Lo K, Matthews T S, Li J B, Grossman J C, Wu J Q 2012 Nano Lett. 12 5576 Google Scholar
[11]	Song L, Ci L J, Lu H, Sorokin P B, Jin C H, Ni J, Kvashnin A G, Kvashnin D G, Lou J, Yakobson B I, Ajayan P M 2010 Nano Lett. 10 3209 Google Scholar
[12]	徐大庆, 赵子涵, 李培咸, 王超, 张岩, 刘树林, 童军 2018 67 087501 Google Scholar Xu D Q, Zhao Z H, Li P X, Wang C, Zhang Y, Liu S L, Tong J 2018 Acta Phys. Sin. 67 087501 Google Scholar
[13]	Chen G X, Wang D D, Zhang J M, Xu K W 2013 Phys. Status Solidi B 250 1510 Google Scholar
[14]	Nakamura S, Mukai T, Senoh M 1994 Appl. Phys. Lett. 64 1687 Google Scholar
[15]	Nakamura S 1998 Science 281 956 Google Scholar
[16]	Al Balushi Z Y, Wang K, Ghosh R K, Vilá R A, Eichfeld S M, Caldwell J D, Qin X, Lin Y C, Desario P A, Stone G, Subramanian S, Paul D F, Wallace R M, Datta S, Redwing J M, Robinson J A 2016 Nat. Mater. 15 1166 Google Scholar
[17]	Dietl T, Ohno H, Matsukura F, Cibert J, Ferrand D 2000 Science 287 1019 Google Scholar
[18]	Overberg M E, Abernathy C R, Pearton S J, Theodoropoulou N A, McCarthy K T, Hebard A F 2001 Appl. Phys. Lett. 79 1312 Google Scholar
[19]	Sasaki T, Sonoda S, Yamamoto Y, Suga K I, Shimizu S, Kindo K, Hori H 2002 J. Appl. Phys. 91 7911 Google Scholar
[20]	Liu H X, Wu S Y, Singh R K, Lin G, Smith D J, Newman N, Dilley N R, Montes L, Simmonds M B 2004 Appl. Phys. Lett. 85 4076 Google Scholar
[21]	Wu R Q, Peng G W, Liu L, Feng Y P, Huang Z G, Wu Q Y 2006 Appl. Phys. Lett. 89 062505 Google Scholar
[22]	Fukumura T, Jin Z, Kawasaki M, Shono T, Hasegawa T, Koshihara S, Koinuma H 2001 Appl. Phys. Lett. 78 958 Google Scholar
[23]	Xiao G, Wang L L, Rong Q Y, Xu H Q, Xiao W Z 2016 Comput. Mater. Sci. 124 98 Google Scholar
[24]	Venkatesan M, Fitzgerald C B, Coey J M D 2004 Nature 430 630 Google Scholar
[25]	Coey J M D 2005 Solid State Sci. 7 660 Google Scholar
[26]	Ren J, Zhang S B, Liu P P 2019 Chin. Phys. Lett. 36 076101 Google Scholar
[27]	Pan H, Yi J B, Shen L, Wu R Q, Yang J H, Lin J Y, Feng Y P, Ding J, Van L H, Yin J H 2007 Phys. Rev. Lett. 99 127201 Google Scholar
[28]	Xiao G, Wang L L, Rong Q Y, Xu H Q, Xiao W Z 2016 Phys. Status Solidi B 253 1816 Google Scholar
[29]	Han R L, Chen X Y, Yan Y 2017 Chin. Phys. B 26 097503 Google Scholar
[30]	潘凤春, 徐佳楠, 杨花, 林雪玲, 陈焕铭 2017 66 056101 Google Scholar Pan F C, Xu J N, Yang H, Lin X L, Chen H M 2017 Acta Phys. Sin. 66 056101 Google Scholar
[31]	张梅玲, 陈玉红, 张材荣, 李公平 2019 68 087101 Google Scholar Zhang M L, Chen Y H, Zhang C R, Li G P 2019 Acta Phys. Sin. 68 087101 Google Scholar
[32]	Sundaresan A, Bhargavi R, Rangarajan N 2006 Phys. Rev. B 74 161306 Google Scholar
[33]	Dev P, Xue Y, Zhang P 2008 Phys. Rev. Lett. 100 117204 Google Scholar
[34]	Yang K S, Wu R Q, Shen L, Feng Y P, Dai Y, Huang B B 2010 Phys. Rev. B 81 125211 Google Scholar
[35]	侯清玉, 李勇, 赵春旺 2017 66 067202 Google Scholar Hou Q Y, Li Y, Zhao C W 2017 Acta Phys. Sin. 66 067202 Google Scholar
[36]	黄毅华, 江东亮, 张辉, 陈忠明, 黄政仁 2017 66 017501 Google Scholar Huang Y H, Jiang D L, Zhang H, Chen Z M, Huang Z R 2017 Acta Phys. Sin. 66 017501 Google Scholar
[37]	Kresse G, Hafner J 1994 Phys. Rev. B 49 14251 Google Scholar
[38]	Kresse G, Furthmüller J 1996 Comput. Mater. Sci. 6 15 Google Scholar
[39]	Kresse G, Furthmüller J 1996 Phys. Rev. B 54 11169 Google Scholar
[40]	Blöchl P E 1994 Phys. Rev. B 50 17953 Google Scholar
[41]	Kresse G, Joubert D 1999 Phys. Rev. B 59 1758 Google Scholar
[42]	Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865 Google Scholar
[43]	Monkhorst H J, Pack J D 1976 Phys. Rev. B 13 5188 Google Scholar
[44]	Şahin H, Cahangirov S, Topsakal M, Bekaroglu E, Akturk E, Senger R T, Ciraci S 2009 Phys. Rev. B 80 155453 Google Scholar
[45]	Lee S M, Lee Y H, Hwang Y G, Elsner J, Porezag D, Frauenheim T 1999 Phys. Rev. B 60 7788 Google Scholar
[46]	Maruska H P, Tietjen J J 1969 Appl. Phys. Lett. 15 327 Google Scholar
[47]	Shi C M, Qin H W, Zhang Y J, Hu J F, Ju L 2014 J. Appl. Phys. 115 053907 Google Scholar
[48]	Bai Y J, Deng K M, Kan E J 2015 RSC Adv. 5 18352 Google Scholar
[49]	Xiao W Z, Wang L L 2014 Phys. Status Solidi B 251 1257 Google Scholar
[50]	Wang X P, Zhao M W, Xia H H, Yan S S, Liu X D 2011 J. Appl. Phys. 110 033711 Google Scholar
[51]	Henkelman G, Arnaldsson A, Jónsson H 2006 Comput. Mater. Sci. 36 354 Google Scholar
[52]	Tang W, Sanville E, Henkelman G 2009 J. Phys. Condens. Matter 21 084204 Google Scholar
[53]	Zhou J, Wang Q, Sun Q, Jena P 2010 Phys. Rev. B 81 085442 Google Scholar
[54]	Osorioguillén J, Lany S, Barabash S V, Zunger A 2006 Phys. Rev. Lett. 96 107203 Google Scholar
[55]	Shen L, Wu R Q, Pan H, Peng G W, Yang M, Sha Z D, Feng Y P 2008 Phys. Rev. B 78 073306 Google Scholar

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Vol. 68, Issue 23 - 2019-12-05

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