Effect of Fe and Ti Substitution Doping on Magnetic Property of Monolayer CrSi{sub 2}: a First-Principle Investigation

Journal Article · Wed May 15 04:00:00 EDT 2019 · Journal of Superconductivity and Novel Magnetism

DOI:https://doi.org/10.1007/S10948-018-4815-4· OSTI ID:22921296

Chen, Shaobo; Zhou, Shiyun; Yan, Wanjun; Chen, Ying; Qin, Xinmao ^[1]; Xiong, Wen ^[2]

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1. Anshun University, College of Electronic and Information Engineering (China)
2. Chongqing University, Department of Physics and Institute of Condensed Matter Physics (China)

First-principle calculations based on spin-polarized density functional theory were performed to investigate the effect of Fe and Ti substitution doping on magnetic property of monolayer CrSi{sub 2}. The electronic structures, binding energy, magnetic property, total and partial density of states, and spin density of monolayer CrSi{sub 2} are scientifically studied. Calculated binding energy reveals that Fe-doped monolayer CrSi{sub 2} is more stable than Ti-doped monolayer CrSi{sub 2}. The local magnetic moment of Fe and Ti atom all decrease compared with atomic moment in free gas phase due to variation of bond interaction and charge transfer. The density of states and spin-density results indicated that local magnetic moment of Fe atom is larger than Ti atom, leading to total magnetic moment of Fe-doped monolayer CrSi{sub 2} is bigger than Ti-doped monolayer CrSi{sub 2}.

• OSTI ID: 22921296
• Journal Information: Journal of Superconductivity and Novel Magnetism, Journal Name: Journal of Superconductivity and Novel Magnetism Journal Issue: 5 Vol. 32; ISSN 1557-1939
• Country of Publication: United States
• Language: English

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
BINDING ENERGY
CHROMIUM SILICIDES
COMPARATIVE EVALUATIONS
COMPUTERIZED SIMULATION
DENSITY FUNCTIONAL METHOD
DENSITY OF STATES
DOPED MATERIALS
ELECTRONIC STRUCTURE
IRON ADDITIONS
MAGNETIC MOMENTS
MAGNETIC PROPERTIES
SPIN ORIENTATION
TITANIUM ADDITIONS