Ab initio calculation of the effective Coulomb interactions in MX2 (M=Ti, V, Cr, Mn, Fe, Co, Ni; X=S, Se, Te): intrinsic magnetic ordering and Mott insulating phase
| Autor: | Karbalaee, Afsaneh, Belbasi, Somayeh, Hadipour, Hanif |
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| Rok vydání: | 2024 |
| Předmět: | |
| Zdroj: | Phys. Rev. B 105 (2022) 115115 |
| Druh dokumentu: | Working Paper |
| DOI: | 10.1103/PhysRevB.105.115115 |
| Popis: | Correlated phenomena such as magnetism and Mott phase are a very controversial issue in two-dimensional transition metal dichalcogenides (TMDCs). With the aim of finding the value of correlation strength and understanding the origin of ferromagnetic order in TMDCs, we first identify relevant low-energy degrees of freedom on both octahedral T and trigonal prismatic H lattices in MX2 (M=Ti, V, Cr, Mn, Fe, Co, Ni; X=S, Se, Te) and then determine the strength of the effective Coulomb interactions between localized d electrons from the first principles using the constrained random-phase approximation. The on-site Coulomb interaction (Hubbard U) values lie in the range 1.4-3.7 eV (1.1-3.6 eV) and depend on the ground-state electronic structure, d-electron number, and correlated subspace. For most of the TMDCs we obtain 1 < U/W_b < 2 (the bandwidth W_b), which turn out to be larger than the corresponding values in elementary transition metals. On the basis of the calculated U and exchange J interaction, we have checked the condition to be fulfilled for the formation of the ferromagnetic order by Stoner criterion. The results indicate that experimentally observed MnX2 (X=S, Se) and VX2 (X=S, Se) have an intrinsic ferromagnetic behavior in pristine form, although V-based materials are close vicinity to the critical point separating ferromagnetic from paramagnetic phase. Comment: 12 pages, 6 figures |
| Databáze: | arXiv |
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