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| 001 | 910786 | ||
| 005 | 20230123110718.0 | ||
| 024 | 7 | _ | |a 10.1103/PhysRevMaterials.6.114401 |2 doi |
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| 100 | 1 | _ | |a Tas, M. |0 P:(DE-HGF)0 |b 0 |e Corresponding author |
| 245 | _ | _ | |a Ab initio calculation of the Hubbard U and Hund exchange J in local moment magnets: The case of Mn-based full Heusler compounds |
| 260 | _ | _ | |a College Park, MD |c 2022 |b APS |
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| 520 | _ | _ | |a Mn-based full Heusler compounds possess well-defined local atomic Mn moments, and thus the correlation effects between localized d electrons are expected to play an important role in determining the electronic and magnetic properties of these materials. Employing ab initio calculations in conjunction with the constrained random-phase approximation (cRPA) method, we calculate the strength of the effective on-site Coulomb interaction parameters (Hubbard U and Hund exchange J) in the case of X2MnZ full Heusler compounds with X being one of Ni, Pd, or Cu, and Z being one of In, Sn, Sb, or Te. We show that the Z element (or sp element) in Heusler compounds significantly reduces the strength of the Hubbard U parameter for Mn 3d electrons compared to the elementary bulk Mn. On the contrary, the effect of the sp atom on the strength of the U parameter of Ni, Cu, or Pd valence d electrons is not so substantial with respect to the elementary bulk values. The U values for all transition-metal atoms decrease with increasing sp electron numbers in the In-Sn-Sb-Te sequence. Our cRPA calculations reveal that despite their well-defined local magnetic moments, the Mn-based full Heusler alloys fall into the category of the weakly correlated materials. |
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| 700 | 1 | _ | |a Şaşıoğlu, E. |0 P:(DE-HGF)0 |b 1 |
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| 700 | 1 | _ | |a Mertig, I. |0 P:(DE-HGF)0 |b 3 |
| 700 | 1 | _ | |a Galanakis, I. |0 0000-0002-5845-4318 |b 4 |
| 773 | _ | _ | |a 10.1103/PhysRevMaterials.6.114401 |g Vol. 6, no. 11, p. 114401 |0 PERI:(DE-600)2898355-5 |n 11 |p 114401 |t Physical review materials |v 6 |y 2022 |x 2475-9953 |
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