二维过渡金属磷化物MnTn+1(M = V, Cr; T = P, As, Sb)的第一性原理计算研究

doi:10.3969/j.issn.1000-5641.2022.02.010

摘要/Abstract

摘要：

采用基于密度泛函理论的第一性原理计算, 研究了二维过渡金属磷系化合物M_nT_n+1 (M = V, Cr; T = P, As, Sb)材料的结构、稳定性、电子结构和磁性质. 通过计算形成能和声子谱, 发现只有V₄As₅、 Cr₂P₃、 Cr₃P₄、 Cr₄P₅、 Cr₂As₃和Cr₃As₄是稳定的二维磁性多层膜. 计算结果表明, 这些稳定的二维磁性材料都是反铁磁金属. 此外, 还对这些材料的电子结构和磁耦合机制做了进一步的分析.

关键词: 第一性原理计算, 二维材料, 磁性, 自旋电子学

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

中图分类号:

O469

张亚琼, 谢文辉. 二维过渡金属磷化物M_nT_n+1(M = V, Cr; T = P, As, Sb)的第一性原理计算研究[J]. 华东师范大学学报（自然科学版）, 2022, 2022(2): 84-92.

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.

图/表 7

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参考文献 33

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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

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