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Updated: Apr 11, 2026
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Published on: April 12, 2018
Charge density waves and competition between electron-lattice and spin-lattice couplings in semihydrogenated
Welesson Henrique Natanael Silva1, Natalia P Leme2, Matheus J S Matos3
1Departamento de Física, Universidade Federal de Minas Gerais, 31270-901, Belo Horizonte, MG, Brazil. mazzoni@fisica.ufmg.br.
Abstract:
In this work, we apply first-principles calculations to describe the formation of charge density waves in semihydrogenated transition metal dichalcogenides. The effect accompanies structural distortions characterized by triple or double dimerizations in Mo rows. The former, detected in the MoS2 case as the lowest energy configuration, is a Peiels-like transition induced by the Fermi surface nesting, whereas the latter is metastable and presents a spin-Peierls character, leading to Mo triangles with a frustrated antiferromagnetic configuration. We discuss the phenomenon in terms of a competition between electron-lattice and spin-lattice couplings. We also show that the trend observed in MoS2 is reversed in the MoSe2 case, which stabilizes, as the lowest energy configuration, the frustrated antiferromagnetic phase. Other metastable magnetic orderings are described.
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