First-principles calculations investigations of two-dimensional transition metal phosphide MnTn+1(M = V, Cr; T = P, As, and Sb) slices

doi:10.3969/j.issn.1000-5641.2022.02.010

Abstract

Abstract:

In this paper, the atomic structure, stability, electronic structure, and magnetism of two-dimensional transition metal phosphide M_nT_n₊₁ (M = V, Cr; T = P, As, and Sb) slices were systematically studied using the first-principles calculations based on density functional theory. By calculating the formation energy and phonon spectrum, it was determined that only V₄As₅, Cr₂P₃, Cr₃P₄, Cr₄P₅, Cr₂As₃, and Cr₃As₄ are stable two-dimensional magnetic multilayers. The results show that these stable two-dimensional magnetic materials are antiferromagnetic metals. In addition, the electronic structure and the magnetic coupling mechanism of these materials were further analyzed.

Key words: first-principles calculations, two-dimensional materials, magnetism, spintronics

CLC Number:

O469

Yaqiong ZHANG, Wenhui XIE. First-principles calculations investigations of two-dimensional transition metal phosphide M_nT_n₊₁(M = V, Cr; T = P, As, and Sb) slices[J]. Journal of East China Normal University(Natural Science), 2022, 2022(2): 84-92.

Figures/Tables 7

Fig.1

Table 1

Table 2

Fig.2

Table 3

Fig.3

Fig.4

References 33

1	GONG C, LI L, LI Z L, et al. Discovery of intrinsic ferromagnetism in two-dimensional van der Waals crystals. Nature, 2017, 546 (7657): 265- 269. doi: 10.1038/nature22060
2	HUANG B, CLARK G, NAVARRO-MORATALLA E, et al. Layer-dependent ferromagnetism in a van der Waals crystal down to the monolayer limit. Nature, 2017, 546 (7657): 270- 273. doi: 10.1038/nature22391
3	O’HARA D. J, ZHU T C, TROUT A H, et al. Room temperature intrinsic ferromagnetism in epitaxial manganese selenide films in the monolayer limit. Nano Letters, 2018, 18 (5): 3125- 3131. doi: 10.1021/acs.nanolett.8b00683
4	BONILLA M, KOLEKAR S, MA Y J, et al. Strong room-temperature ferromagnetism in VSe₂ monolayers on van der Waals substrates . Nature Nanotechnol., 2018, 13 (4): 289- 293. doi: 10.1038/s41565-018-0063-9
5	LI J, ZHAO B, CHEN P, et al. Synthesis of ultrathin metallic MTe₂ (M = V, Nb, Ta) single-crystalline nanoplates . Advanced Materials, 2018, 30 (36): 1801043. doi: 10.1002/adma.201801043
6	SUN X, LI W Y, WANG X, et al. Room temperature ferromagnetism in ultra-thin van der Waals crystals of 1T-CrTe₂. Nano Research, 2020, 13 (12): 3358- 3363. doi: 10.1007/s12274-020-3021-4
7	HUANG B, CLARK G, KLEIN D R, et al. Electrical control of 2D magnetism in bilayer CrI₃. Nature Nanotechnology, 2018, 13 (7): 544- 548. doi: 10.1038/s41565-018-0121-3
8	JIANG S, LI L Z, WANG Z F, et al. Controlling magnetism in 2D CrI₃ by electrostatic doping . Nature Nanotechnology, 2018, 13 (7): 549- 553. doi: 10.1038/s41565-018-0135-x
9	LIU H, WANG X S, WU J X, et al. Vapor deposition of magnetic van der Waals NiI₂ crystals . ACS Nano, 2020, 14 (8): 10544- 10551. doi: 10.1021/acsnano.0c04499
10	LIU Y, WANG W, LU H Y, et al. The environmental stability characterization of exfoliated few-layer CrXTe₃ (X=Si, Ge) nanosheets . Applied Surface Science, 2020, (511): 145452.
11	DENG Y, YU Y J, SONG Y C, et al. Gate-tunable room-temperature ferromagnetism in two-dimensional Fe₃GeTe₂. Nature, 2018, 563 (7729): 94- 99. doi: 10.1038/s41586-018-0626-9
12	KHAZAEI M, ARAI M, SASAKI T, et al. Novel electronic and magnetic properties of two-dimensional transition metal carbides and nitrides. Advanced Functional Materials, 2013, 23 (17): 2185- 2192. doi: 10.1002/adfm.201202502
13	KUMAR H, FREY N C, DONG L, et al. Tunable magnetism and transport properties in nitride MXenes. ACS Nano, 2017, 11 (8): 7648- 7655. doi: 10.1021/acsnano.7b02578
14	HU Y, LIU X Y, SHEN Z H, et al. High Curie temperature and carrier mobility of novel Fe, Co and Ni carbide MXenes. Nanoscale, 2020, 12 (21): 11627- 11637. doi: 10.1039/C9NR10927G
15	WANG B, ZHANG Y H, MA L, et al. MnX (X = P, As) monolayers a new type of two-dimensional intrinsic room temperature ferromagnetic half-metallic material with large magnetic anisotropy . Nanoscale, 2019, 11 (10): 4204- 4209. doi: 10.1039/C8NR09734H
16	MOGULKOC A, MODARRESI M, RUDENKO A N. Two-dimensional chromium pnictides CrX(X= P, As, Sb): Half-metallic ferromagnets with high Curie temperature . Physical Review B, 2020, 102 (2): 024441. doi: 10.1103/PhysRevB.102.024441
17	WU Q, ZHANG Y H, ZHOU Q H, et al. Transition-metal dihydride monolayers: A new family of two-dimensional ferromagnetic materials with intrinsic room-temperature half-metallicity. Journal of Physical Chemistry Letters, 2018, 9 (15): 4260- 4266. doi: 10.1021/acs.jpclett.8b01976
18	ZHU Y, KONG X H, RHONE T D, et al. Systematic search for two-dimensional ferromagnetic materials. Physical Review Materials, 2018, 2 (8): 081001. doi: 10.1103/PhysRevMaterials.2.081001
19	LU S, ZHOU Q H, GUO Y L, et al. Coupling a crystal graph multilayer descriptor to active learning for rapid discovery of 2D ferromagnetic semiconductors/half-metals/metals. Advanced Materials, 2020, 32 (29): 2002658. doi: 10.1002/adma.202002658
20	JIANG P, WANG C, CHEN D C, et al. Stacking tunable interlayer magnetism in bilayer CrI₃. Physical Review B, 2019, 99 (14): 144401. doi: 10.1103/PhysRevB.99.144401
21	WANG C, ZHOU X Y, ZHOU L W, et al. Bethe-Slater-curve-like behavior and interlayer spin-exchange coupling mechanisms in two-dimensional magnetic bilayers. Physical Review B, 2020, 102 (2): 020402.
22	MAY A F, OVCHINNIKOV D, ZHENG Q, et al. Ferromagnetism near room temperature in the cleavable van der Waals crystal Fe₅GeTe₂. ACS Nano, 2019, 13 (4): 4436- 4442. doi: 10.1021/acsnano.8b09660
23	KRESSE G, FURTHMULLER J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Physical Review B, 1996, (54): 11169- 11186.
24	PERDEW J P, BURKE K, ERNZERHOF M. Generalized gradient approximation made simple. Physical Review Letters, 1997, 78 (7): 1396- 1396.
25	DUDAREV S L, BOTTON G A, SAVRASOV S Y, et al. Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA + U study . Physical Review B, 1998, 57 (3): 1505- 1509. doi: 10.1103/PhysRevB.57.1505
26	ANISIMOV V V, ZAANEN J, ANDERSEN O K. Band theory and mott insulators: Hubbard U instead of stoner I . Physical Review B, 1991, 44 (3): 943- 954. doi: 10.1103/PhysRevB.44.943
27	LI X, YANG J. CrXTe₃(X = Si, Ge) nanosheets: Two dimensional intrinsic ferromagnetic semiconductors . Journal of Materials Chemistry C, 2014, 2 (34): 7071- 7076. doi: 10.1039/C4TC01193G
28	DONG L, KUMAR H, ANASORI B, et al. Rational design of two-dimensional metallic and semiconducting spintronic materials based on ordered double-transition-metal MXenes. Journal of Physical Chemistry Letters, 2017, 8 (2): 422- 428. doi: 10.1021/acs.jpclett.6b02751
29	MONKHORST H J, PACK J D. Special points for brillouin-zone integrations. Physical Review B, 1976, 13 (12): 5188- 5192. doi: 10.1103/PhysRevB.13.5188
30	TOGO A, TANAKA I. First principles phonon calculations in materials science. Scripta Materialia, 2015, 108, 1- 5. doi: 10.1016/j.scriptamat.2015.07.021
31	BARONI S, GIRONCOLI S D, CORSO A D, et al. Phonons and related properties of extended systems from density functional perturbation theory. Review of Modern Physics, 2001, (73): 515- 562.
32	GOODENOUGH J B. Theory of the role of covalence in the perovskite-type manganites [La, M(II)]MnO₃. Physical Review, 1955, 100 (2): 564- 573. doi: 10.1103/PhysRev.100.564
33	ANDERSON P W. New approach to the theory of superexchange interactions. Physical Review, 1959, 115 (1): 2- 13. doi: 10.1103/PhysRev.115.2

材料	晶格常数(M-M)			键长(M-T)				键角(M-T-M)
材料	a/?	c/?	(c₁/c₂)/?	r₁/?	r₂/?	r₃/?	r₄/?	α/(°)	β/(°)	γ/(°)
V₄As₅	3.146		3.412/3.410	2.583	2.481	2.502	2.491	75.035	86.394	137.244
Cr₂P₃	2.889	3.178		2.374	2.304			74.932	87.228	137.554
Cr₃P₄	2.951	3.101		2.387	2.296	2.311		76.380	84.599	136.590
Cr₄P₅	2.984		3.078/3.063	2.392	2.298	2.320	2.305	77.174	83.505	136.193
Cr₂As₃	3.063	3.388		2.502	2.450			74.051	87.465	138.236
Cr₃As₄	3.107	3.333		2.506	2.441	2.457		78.724	85.755	137.462

材料	形成能/eV	材料	形成能/eV	材料	形成能/eV
V₂P₃	–0.31328	V₃P₄	–0.44040	V₄P₅	–0.51718
V₂As₃	–0.20190	V₃As₄	–0.25963	V₄As₅	–0.29527
V₂Sb₃	0.11433	V₃Sb₄	0.10519	V₄Sb₅	0.09757
Cr₂P₃	–0.19112	Cr₃P₄	–0.26576	Cr₄P₅	–0.31131
Cr₂As₃	–0.01199	Cr₃As₄	–0.02067	Cr₄As₅	–0.04511
Cr₂Sb₃	0.25201	Cr₃Sb₄	0.20749	Cr₄Sb₅	0.16456

材料	价态	d电子占据	泛函	磁性	电子性质	外层电荷	内层电荷	外层磁矩	内层磁矩	交换积分
材料	价态	d电子占据	泛函	磁性	电子性质	外层电荷	内层电荷	外层磁矩	内层磁矩	J₁S_iS _j	J₂S_iS_j	J₃S_iS _j
V₄As₅	15/4	↑↑	GGA	NM	M	4.630	4.715	0	0
V₄As₅	15/4	↑↑	GGA + U	AFM-2	M	4.612	4.689	2.106	1.845	–0.0280	0.0223	–0.0030
Cr₂P₃	9/2	↑↑	GGA	NM	M	5.836		0	0
Cr₂P₃	9/2	↑↑	GGA + U	AFM-1	M	5.589		2.763		0.0686	–0.0716	–0.0058
Cr₃P₄	4	↑↑	GGA	NM	M	5.793	5.894	0	0
Cr₃P₄	4	↑↑	GGA + U	AFM-1	M	5.605	5.511	2.689	3.091	0.0546	–0.0632	–0.0047
Cr₄P₅	15/4	↑↑↑	GGA	NM	M	5.759	5.871	0	0
Cr₄P₅	15/4	↑↑↑	GGA + U	AFM-1	M	5.609	5.506	2.707	3.038	0.0445	–0.0610	–0.003
Cr₂As₃	9/2	↑↑	GGA	AFM-2	M	5.490		1.134
Cr₂As₃	9/2	↑↑	GGA + U	AFM-1	M	5.366		3.132		0.0530	–0.1088	–0.0155
Cr₃As₄	4	↑↑	GGA	AFM-2	M	5.468	5.536	1.089	1.065
Cr₃As₄	4	↑↑	GGA + U	AFM-1	M	5.367	5.300	3.059	3.461	0.0434	–0.0772	–0.0149

[1]	Wenjie DING, Wenhui XIE. Research on calculation of two-dimensional transition metal chalcogenides compounds MX₂-MX-MX₂ (M = V, Cr, Mn, and Fe; X = S, Se, and Te) [J]. Journal of East China Normal University(Natural Science), 2024, 2024(3): 45-53.
[2]	Wei ZHAO, Qinghong YUAN. Bandgap tuning of C₃N: A first-principles study [J]. Journal of East China Normal University(Natural Science), 2022, 2022(4): 114-119.
[3]	Meng FEI, Wei XIE. Electric field modulated photoluminescence from WS₂ monolayers [J]. Journal of East China Normal University(Natural Science), 2021, 2021(1): 137-143.
[4]	SHEN Yu-hao, TANG Zheng, PENG Wei. A negatively charged V_SiO_N center for implementation as qubit [J]. Journal of East China Normal University(Natural Sc, 2017, 2017(2): 97-106.
[5]	ZHANG Xian-hui,CHEN Zhen-lian,CHEN Xiao-bo, LI Jun. Characterization of and insight into the electrochemistry of MoS2 [J]. Journal of East China Normal University(Natural Sc, 2015, 2015(3): 105-115.
[6]	ZHOU Li-min;ZHENG Xiang-min;WANG Hui;WANG Xiao-yong;HUANG Dong-feng;SONG Lian-huan;REN Shao-fang. Magnetic properties of sediments in the middle and lower reaches of the Yangtze River [J]. Journal of East China Normal University(Natural Sc, 2008, 2008(6): 24-31.

First-principles calculations investigations of two-dimensional transition metal phosphide M_nT_n₊₁(M = V, Cr; T = P, As, and Sb) slices

RichHTML

PDF

Knowledge

Abstract

Cite this article

share this article

Figures/Tables 7

References 33

Related Articles 6

Recommended Articles

Metrics

Comments