First-Principles Calculations of Magnetic Moment Modulation of 3d Transition Metal Atoms Encapsulated in C60/C70Cages on Si(100) Surfaces: Implications for Spintronic Devices

Shao，Xiji1,2; Li，Lin3; Huang，Sizhao4; Song，Zhenjun5; Wang，Kedong1

2021

10.1021/acsanm.1c02827

ACS Applied Nano Materials   影响因子和分区

2574-0970

Manipulations of single atoms or molecules at the nanoscale have significant potential for applications in microelectronic devices. Magnetic materials are widely used in the fields of information storage and spintronics. Here, we study the controllability of the moment of 3d transition metal (TM) atoms adsorbed on the Si(100) surface using first-principles calculations. The TM atoms lose their magnetic moment due to hybridization with the substrate. If the TM atoms are encapsulated in a C60 or C70 cage, the magnetic moments can be preserved due to the shielding effect. The cages can isolate the atoms from direct hybridization with the substrate. Interestingly, we found that C70 has a stronger protecting effect, even with an impurity level located above the Fermi level. Based on the Anderson impurity model, this exotic phenomenon can be attributed to the presence of linear dispersion around the Fermi level. This work provides an experimental strategy for modulating the magnetic moments in nanoscale systems, which is also beneficial for the design of silicon-based spintronic devices.

Anderson impurity model density of states first-principles calculations magnetic moments shielding effect Si(100)

EI ; SCI

英语

第一 ; 通讯

Guangdong Basic and Applied Basic Research Foundation[2021A1515012034] ; National Natural Science Foundation of China[11574128,22101198] ; MOST 973 Program[2014CB921402] ; General Physics Teaching Steering Committee of the Ministry of Education Teaching Reform Project[DJZW201931zn] ; Project of Sichuan Science and Technology Program[2020YJ0136]

Science & Technology - Other Topics ; Materials Science

Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary

WOS:000752894100098

AMER CHEMICAL SOC

20214711203883

Atoms ; Calculations ; Fermi level ; Magnetic materials ; Magnetic storage ; Microelectronics ; Nanomagnetics ; Shielding ; Substrates ; Transition metals

Metallurgy and Metallography:531 ; Magnetism: Basic Concepts and Phenomena:701.2 ; Magnetic Materials:708.4 ; Data Storage, Equipment and Techniques:722.1 ; Mathematics:921 ; Atomic and Molecular Physics:931.3

2-s2.0-85119421823

Scopus

1.Department of Physics,Southern University of Science and Technology,Shenzhen,518055,China
2.Harbin Institute of Technology,Harbin,150080,China
3.College of Physics and Electronic Engineering,Center for Computational Sciences,Sichuan Normal University,Chengdu,610068,China
4.MESA+ Institute for Nanotechnology,University of Twente,Enschede,P.O. Box 217,7511NE,Netherlands
5.School of Pharmaceutical and Materials Engineering,Taizhou University,Taizhou,318000,China

Shao，Xiji,Li，Lin,Huang，Sizhao,et al. First-Principles Calculations of Magnetic Moment Modulation of 3d Transition Metal Atoms Encapsulated in C60/C70Cages on Si(100) Surfaces: Implications for Spintronic Devices[J]. ACS Applied Nano Materials,2021,4(11):12356-12364.

Shao，Xiji,Li，Lin,Huang，Sizhao,Song，Zhenjun,&Wang，Kedong.(2021).First-Principles Calculations of Magnetic Moment Modulation of 3d Transition Metal Atoms Encapsulated in C60/C70Cages on Si(100) Surfaces: Implications for Spintronic Devices.ACS Applied Nano Materials,4(11),12356-12364.

Shao，Xiji,et al."First-Principles Calculations of Magnetic Moment Modulation of 3d Transition Metal Atoms Encapsulated in C60/C70Cages on Si(100) Surfaces: Implications for Spintronic Devices".ACS Applied Nano Materials 4.11(2021):12356-12364.