二维过渡金属硫族化物MX2-MX-MX2 (M = V, Cr, Mn, Fe; X = S, Se, Te)的计算研究

doi:10.3969/j.issn.1000-5641.2024.03.005

摘要/Abstract

摘要：

采用基于密度泛函理论(density functional theory, DFT)的第一性原理计算, 研究了二维过渡金属硫族化合物MX₂-MX-MX₂ (M = V, Cr, Mn, Fe; X = S, Se, Te)材料的晶体结构、稳定性、电子结构和磁性质, 并对这些材料的磁耦合机制进行了分析. 计算结果表明, 这些化合物的形成能均为负值, 说明这些化合物有可能被实验合成. 其中, MnS₂-MnS-MnS₂和MnSe₂-MnSe-MnSe₂呈现出铁磁半金属性质, 而CrS₂-CrS-CrS₂在外加应力下能够转变成铁磁半金属.

关键词: 第一性原理计算, 二维材料, 铁磁半金属

Abstract:

The crystal structure, stability, electronic structure, and magnetism of two-dimensional transition metal chalcogenides compounds, MX₂-MX-MX₂ (M = V, Cr, Mn, and Fe; X = S, Se, and Te), were systematically investigated using first-principles calculations based on the density functional theory (DFT). Furthermore, the magnetic coupling mechanisms of these materials were analyzed. The results show that the formation energies of these compounds are negative, indicating that the compounds can be fabricated experimentally. MnS₂-MnS-MnS₂ and MnSe₂-MnSe-MnSe₂ exhibit ferromagnetic half-metal properties, whereas CrS₂-CrS-CrS₂ transforms into a ferromagnetic half-metal under applied stress.

Key words: first-principles calculation, two-dimensional materials, ferromagnetic half-metal

中图分类号:

O469

丁文杰, 谢文辉. 二维过渡金属硫族化物MX₂-MX-MX₂(M = V, Cr, Mn, Fe; X = S, Se, Te)的计算研究[J]. 华东师范大学学报（自然科学版）, 2024, 2024(3): 45-53.

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.

图/表 6

图1

表1

表2

表3

图2

图3

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材料	晶格参数			键长(M-X)				键角(M-X-M)
材料	a/?	c₁/?	c₂/?	r₁/?	r₂/?	r₃/?	r₄/?	α/(°)	β/(°)	γ/(°)	δ/(°)
VS₂-VS-VS₂	3.459	3.134	2.695	2.418	2.557	2.583	2.420	76.606	90.339	132.626	87.780
VSe₂-VSe-VSe₂	3.600	3.282	2.897	2.580	2.687	2.694	2.575	75.564	91.678	132.954	87.306
VTe₂-VTe-VTe₂	3.856	3.422	3.167	2.829	2.884	2.874	2.801	72.973	92.728	132.209	86.660
CrS₂-CrS-CrS₂	3.499	2.954	2.766	2.383	2.555	2.545	2.386	75.569	90.855	130.766	91.264
CrSe₂-CrSe-CrSe₂	3.619	3.227	2.932	2.552	2.657	2.670	2.538	75.190	89.510	132.881	89.827
CrTe₂-CrTe-CrTe₂	3.913	3.531	3.269	2.781	2.850	2.856	2.763	74.073	88.400	133.569	90.455
MnS₂-MnS-MnS₂	3.533	3.041	2.748	2.421	2.551	2.585	2.422	75.225	90.773	131.189	88.713
MnSe₂-MnSe-MnSe₂	3.736	3.148	2.696	2.575	2.682	2.711	2.586	74.033	91.856	130.411	85.120
MnTe₂-MnTe-MnTe₂	4.024	3.341	2.875	2.833	2.919	2.890	2.808	70.512	92.155	132.178	82.993
FeS₂-FeS-FeS₂	3.413	3.089	2.763	2.409	2.563	2.542	2.413	77.617	87.870	133.450	88.651
FeSe₂-FeSe-FeSe₂	3.635	3.192	2.799	2.577	2.676	2.594	2.559	77.010	90.183	133.920	86.709
FeTe₂-FeTe-FeTe₂	3.882	3.386	2.993	2.762	2.869	2.798	2.777	71.051	91.851	133.639	84.329

材料	形成能/eV	材料	形成能/eV
VS₂-VS-VS₂	–0.155	MnS₂-MnS-MnS₂	–0.157
VSe₂-VSe-VSe₂	–0.137	MnSe₂-MnSe-MnSe₂	–0.120
VTe₂-VTe-VTe₂	–0.125	MnTe₂-MnTe-MnTe₂	–0.038
CrS₂-CrS-CrS₂	–0.202	FeS₂-FeS-FeS₂	–0.141
CrSe₂-CrSe-CrSe₂	–0.168	FeSe₂-FeSe-FeSe₂	–0.058
CrTe₂-CrTe-CrTe₂	–0.118	FeTe₂-FeTe-FeTe₂	–0.136

材料	磁性	电子性质	磁距/μ_B			d轨道电荷			交换常数
材料	磁性	电子性质	M¹	M²	M³	M¹	M²	M³	J₁	J₂	J₃
VS₂-VS-VS₂	AFM1-1	M	1.983	2.043	2.057	3.241	3.251	3.246	–16.44	3.26	–3.71
VSe₂-VSe-VSe₂	FM	M	2.091	2.162	2.233	3.219	3.230	3.229	18.82	3.31	0.96
VTe₂-VTe-VTe₂	AFM1-2	M	2.320	2.377	2.407	3.215	3.231	3.240	13.12	1.43	–0.94
CrS₂-CrS-CrS₂	FM	M	3.299	3.311	3.370	4.221	4.224	4.211	0.28	22.57	2.87
CrSe₂-CrSe-CrSe₂	FM	M	3.457	3.482	3.542	4.219	4.225	4.228	6.33	5.48	1.23
CrTe₂-CrTe-CrTe₂	AFM1-1	M	3.658	3.699	3.782	4.251	4.254	4.263	–18.30	3.44	–3.75
MnS₂-MnS-MnS₂	FM	HM	3.969	4.074	4.199	4.840	4.854	4.863	5.92	10.70	16.75
MnSe₂-MnSe-MnSe₂	FM	HM	4.129	4.207	4.274	4.856	4.862	4.870	38.55	23.75	3.72
MnTe₂-MnTe-MnTe₂	AFM3	M	4.203	4.299	4.108	4.877	4.878	4.946	12.87	–7.79	7.68
FeS₂-FeS-FeS₂	AFM1-1	M	3.753	3.882	3.927	5.884	5.877	5.870	–1.47	5.17	–18.57
FeSe₂-FeSe-FeSe₂	AFM3	M	3.693	3.482	3.527	5.932	6.045	6.062	6.34	–2.51	–6.02
FeTe₂-FeTe-FeTe₂	AFM1-1	M	3.595	3.606	3.500	5.968	5.982	6.017	–11.85	2.57	–4.29

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二维过渡金属硫族化物MX₂-MX-MX₂(M = V, Cr, Mn, Fe; X = S, Se, Te)的计算研究

Research on calculation of two-dimensional transition metal chalcogenides compounds MX₂-MX-MX₂ (M = V, Cr, Mn, and Fe; X = S, Se, and Te)

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