First-principles study of ultrafast spin dynamics in FemB20 (m = 1, 2) clusters

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Abstract

In this study, we use first-principles calculations to investigate the geometry, the electronic and the magnetic structure as well as to propose the laser-induced ultrafast spin dynamics on the tubular FeB ₂₀and Fe ₂B ₂₀clusters. Our results show that the FeB ₂₀is a stable configuration when its Fe atom gets preferably adsorbed inside the B ₂₀tube, while the Fe ₂B ₂₀is more stable configuration when one of its two Fe atoms is located inside and the other outside the boron tube. In the latter cluster, due to the higher number of d states introduced by the additional magnetic atom, the density-of-states in the low-energy region becomes higher, thus leading to richer spin dynamics. The different local geometries of the two Fe atoms lead to a multitude of many-body states with high degree of spin-density localization. Based on the calculated ground state and excited states and by using suitably tailored laser pulses we achieve ultrafast spin-flip and spin crossover scenarios for both structures. Besides, the spin-flips reach a high fidelity (above 89.7%) and are reversible, while the crossovers have lower fidelity (below 78%) and are irreversible. We also propose an ultrafast spin-transfer process from Fe2 to Fe1 for Fe ₂B ₂₀. The present investigation, in which we predict various ultrafast spin dynamic taken by magnetic atoms absorbed inside and outside of tubular boron clusters, is expected to provide significant theoretical guidance for the future experimental implementation and the potential applications of the relevant spin logic functional devices.

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Corresponding author:Jin Wei,jinwei@snnu.edu.cn

Funds:Project supported by the National Natural Science Foundation of China (Grant Nos. 11504223, 11872309) and the Natural Science Basic Research Plan in Shaanxi Province of China (Grant No. 2017JM1033)

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Structure	State	Energy/eV	$ \left\langle { {S}_{x} } \right\rangle $	$ \left\langle { {S}_{y} } \right\rangle $	$ \left\langle { {S}_{z} } \right\rangle $	Spin density
Structure	State	Energy/eV	$ \left\langle { {S}_{x} } \right\rangle $	$ \left\langle { {S}_{y} } \right\rangle $	$ \left\langle { {S}_{z} } \right\rangle $	Fe1	Fe2	B₂₀
	$ \left\| {1} \right\rangle $	0	0.38	–0.87	0	0.001	1.919	0.015
	$ \left\| {2} \right\rangle $	0.001	–0.59	0.73	0	0.001	1.911	0.015
	$ \left\| {5} \right\rangle $	0.513	0.21	–0.42	0	0.002	0.946	0.023
	$ \left\| {6} \right\rangle $	0.515	–0.12	0.46	0	0.002	0.962	0.023
	$ \left\| {17} \right\rangle $	1.797	0.16	–0.72	0	0.022	1.473	0.224
	$ \left\| {18} \right\rangle $	1.797	–0.42	0.05	0	0.013	0.839	0.13
Fe₂B₂₀	$ \left\| {19} \right\rangle $	1.797	0.26	0.67	0	0.021	1.432	0.22
(B:θ= 90°,φ= 90°)	$ \left\| {25} \right\rangle $	2.002	0.41	–0.35	0	0.004	1.099	0.120
	$ \left\| {26} \right\rangle $	2.003	–0.23	0.54	0	0.005	1.189	0.133
	$ \left\| {39} \right\rangle $	2.658	–0.02	–0.63	0	1.114	0.084	0.261
	$ \left\| {41} \right\rangle $	2.659	–0.01	0.63	0	1.114	0.084	0.261
	$ \left\| {56} \right\rangle $	2.948	0.42	–0.63	0	0.026	1.412	0.305
	$ \left\| {57} \right\rangle $	2.949	–0.52	0.55	0	0.026	1.411	0.303

DownLoad: CSV

Scenario	Structure	State	Energy/eV	$ \left\langle { {S}_{x} } \right\rangle $	$ \left\langle { {S}_{y} } \right\rangle $	$ \left\langle { {S}_{z} } \right\rangle $	Spin density
Scenario	Structure	State	Energy/eV	$ \left\langle { {S}_{x} } \right\rangle $	$ \left\langle { {S}_{y} } \right\rangle $	$ \left\langle { {S}_{z} } \right\rangle $	Fe1	Fe2
Flip	FeB₂₀	$ \left\| {4} \right\rangle $	1.021	–0.94	0	0	1.291	—
	(B:θ= 90°,φ= 90°)	$ \left\| {6} \right\rangle $	1.022	0.94	0	0	1.291	—
	Fe₂B₂₀	$ \left\| {8} \right\rangle $	0.856	0	0	0.89	0.006	1.785
	(B:θ= 0°,φ= 90°)	$ \left\| {9} \right\rangle $	0.857	0	0	–0.89	0.006	1.785
Transfer	Fe₂B₂₀	$ \left\| {1} \right\rangle $	0	0.38	–0.87	0	0.001	1.919
Transfer	(B:θ= 90°,φ= 90°)	$ \left\| {41} \right\rangle $	2.659	0.01	0.63	0	1.114	0.084
Crossover	FeB₂₀	$ \left\| {6} \right\rangle $	1.022	0.94	0	0	1.291	—
	(B:θ= 90°,φ= 90°)	$ \left\| {7} \right\rangle $	1.133	0	0	0	0	—
	Fe₂B₂₀	$ \left\| {37} \right\rangle $	2.371	0	0	0	0	0
	(B:θ= 90°,φ= 90°)	$ \left\| {45} \right\rangle $	2.784	0	–0.52	0	0.090	0.873

DownLoad: CSV

Scenario	Structure	Initial/Final state	Fidelity	Laser parameters
Scenario	Structure	Initial/Final state	Fidelity	θ/(º)	φ(º)	γ/(º)	FWHM /fs	Amplitude /(atomic units)	Energy /eV
Flip	FeB₂₀	$ \left\| {4} \right\rangle \to \left\| {6} \right\rangle $	89.7%	112.9	6.1	338.9	337.3	0.00997	0.299
Flip	Fe₂B₂₀	$ \left\| {8} \right\rangle \to \left\| {9} \right\rangle $	93.5%	156.4	122.4	77.7	466.2	0.00634	2.114
Transfer	Fe₂B₂₀	$ \left\| {1} \right\rangle \to \left\| {41} \right\rangle $	91.9%	244.7	91.4	225.3	92.3	0.00781	2.661
Crossover	FeB₂₀	$ \left\| {6} \right\rangle \to \left\| {7} \right\rangle $	77.9%	61.0	321.4	82.9	318.5	0.00783	0.212
Crossover	Fe₂B₂₀	$ \left\| {37} \right\rangle \to \left\| {45} \right\rangle $	74.5%	297.2	356.1	301.5	352.0	0.00306	0.416

DownLoad: CSV

	FeB₂₀				Fe₂B₂₀
	Before SOC	After SOC			Before SOC	After SOC
Singlet	1.131 (1¹A')	1.133			1.504 (1¹A')	1.489
	1.133 (2¹A')	1.134			1.850 (1¹A'')	1.857
	2.320 (1¹A'')	2.319			2.199 (2¹A')	2.203
	2.545 (SAC)	2.554			2.361 (SAC)	2.371
	2.676 (2¹A'')	2.677			2.587 (3¹A')	2.592
	2.676 (3¹A')	2.677			2.801 (2¹A'')	2.806
	3.130 (3¹A'')	3.132			2.843 (4¹A')	2.845
	3.636 (4¹A'')	3.638			2.996 (3¹A'')	3.002
	4.266 (5¹A'')	4.269			3.133 (5¹A')	3.136
	4.272 (4¹A')	4.272			3.429 (4¹A'')	3.434
	4.282 (5¹A')	4.285			3.632 (5¹A'')	3.637
Triplet	0.000 (1³A')	0.000	0.0005	0.001	0.000 (1³A')	0.000	0.0007	0.002
	1.019 (2³A')	1.021	1.021	1.022	0.508 (1³A'')	0.511	0.513	0.515
	1.291 (3³A')	1.271	1.271	1.294	0.851 (2³A')	0.854	0.857	0.857
	1.293 (1³A'')	1.295	1.313	1.317	1.545 (2³A'')	1.548	1.551	1.570
	1.476 (2³A'')	1.475	1.478	1.478	1.668 (3³A')	1.673	1.673	1.673
	2.361 (3³A'')	2.363	2.363	2.364	1.793 (4³A')	1.797	1.797	1.797
	2.945 (4³A'')	2.947	2.947	2.948	1.984 (5³A')	1.989	1.989	1.989
	3.119 (5³A'')	3.120	3.121	3.121	1.997 (3³A'')	2.001	2.002	2.003
	3.462 (4³A')	3.464	3.465	3.466	2.089 (6³A')	2.093	2.094	2.094
	3.467 (6³A'')	3.470	3.471	3.471	2.100 (4³A'')	2.105	2.105	2.105
	3.471 (7³A'')	3.473	3.473	3.474	2.112 (7³A')	2.113	2.116	2.116
	3.743 (5³A')	3.745	3.745	3.745	2.653 (8³A')	2.658	2.658	2.659
	3.753 (8³A'')	3.755	3.755	3.756	2.707 (5³A'')	2.711	2.713	2.714
	3.990 (6³A')	3.989	3.990	3.994	2.779 (9³A')	2.784	2.784	2.784
	4.000 (7³A')	4.003	4.008	4.008	2.783 (6³A'')	2.787	2.788	2.788
	4.419 (8³A')	4.421	4.421	4.421	2.934 (10³A')	2.939	2.939	2.940
	4.435 (9³A'')	4.436	4.436	4.438	2.943 (7³A'')	2.948	2.949	2.952
	4.436 (9³A')	4.438	4.440	4.440	3.144 (8³A'')	3.150	3.151	3.152
	4.536 (10³A')	4.528	4.528	4.539	3.301 (9³A'')	3.305	3.306	3.306
	4.540 (10³A'')	4.543	4.554	4.557	3.338 (10³A'')	3.343	3.343	3.344

DownLoad: CSV

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Vol. 70, Issue 12 - 2021-06-20

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