2018
DOI: 10.3390/ma11112339
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Spin Polarization Properties of Pentagonal PdSe2 Induced by 3D Transition-Metal Doping: First-Principles Calculations

Abstract: The electronic structure and spin polarization properties of pentagonal structure PdSe2 doped with transition metal atoms are studied through first- principles calculations. The theoretical investigations show that the band gap of the PdSe2 monolayer decreases after introducing Cr, Mn, Fe and Co dopants. The projected densities of states show that p-d orbital couplings between the transition metal atoms and PdSe2 generate new spin nondegenerate states near the Fermi level which make the system spin polarized. … Show more

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Cited by 15 publications
(12 citation statements)
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“…This important peculiarity of PdSe 2 could enhance its light absorption capability . The practical application of PdSe 2 can be further diversified by the strong spin–orbit coupling and the tunable topological quantum phase transitions, as well as by the induced ferromagnetism with Curie temperature beyond room temperature . Hence, 2D pentagonal PdSe 2 is very promising for the design of new functionalities in higher performance electronic devices that combine the charge, spin, and other degrees of freedom resulting from the low symmetry.…”
Section: Introductionmentioning
confidence: 99%
“…This important peculiarity of PdSe 2 could enhance its light absorption capability . The practical application of PdSe 2 can be further diversified by the strong spin–orbit coupling and the tunable topological quantum phase transitions, as well as by the induced ferromagnetism with Curie temperature beyond room temperature . Hence, 2D pentagonal PdSe 2 is very promising for the design of new functionalities in higher performance electronic devices that combine the charge, spin, and other degrees of freedom resulting from the low symmetry.…”
Section: Introductionmentioning
confidence: 99%
“…With the doping of transition-metal atoms such as Cr and Mn, new energy levels were introduced into the band structure of PdSe 2 [ 34 ], which decrease its bandgap and introduce new spin nondegenerate states. These spin states around the Fermi level could cause the spin polarization.…”
Section: Structure and Properties Of Pdsementioning
confidence: 99%
“…The magnetic properties of group 10 TMDs result from the complex interplay of CFS, electronic correlations and transition metal d-bands [66]. The group 10 TMDs spans over the simple diamagnetic to complex ferromagnetic behaviour [84,87,132,[140][141][142][143][144][145][146][147][148][149]. NiS 2 is a Mott insulator and its magnetism is very complex [77,80,89].…”
Section: Magnetic Propertiesmentioning
confidence: 99%