| 1. |
- Divis, M., et al.
(författare)
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The electronic structure and crystal field of RPt3Si (R = Pr, Nd, Sm) compounds
- 2007
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Ingår i: Physica. B, Condensed matter. - : Elsevier BV. - 0921-4526 .- 1873-2135. ; 400:1-2, s. 114-118
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Tidskriftsartikel (refereegranskat)abstract
- First-principles calculations based on density-functional theory (DFT) were performed on RPt3Si (R = Pr, Nd, Sm) for the first time. The electronic density of states (DOS) and bonding properties were studied using relativistic full-potential APW plus local orbitals calculations. The crystal-field (CF) splitting was derived for NdPt3Si and SMPt3Si by fitting the temperature-dependent magnetic susceptibility. The starting estimate of the CF parameters for fitting procedure was obtained from first-principles calculations based on DFT.
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| 2. |
- Ghosh, Anirudha, et al.
(författare)
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Exotic magnetic and electronic properties of layered CrI3 single crystals under high pressure
- 2022
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Ingår i: Physical Review B. - : American Physical Society. - 2469-9950 .- 2469-9969. ; 105:8
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Tidskriftsartikel (refereegranskat)abstract
- Through advanced experimental techniques on CrI3 single crystals, we derive a pressure-temperature phase diagram. We find that T-c increases to similar to 66 K with pressure up to similar to 3 GPa followed by a decrease to similar to 10 K at 21.2 GPa. The experimental results are reproduced by theoretical calculations based on density functional theory where electron-electron interactions are treated by a static on-site Hubbard U on Cr 3d orbitals. The origin of the pressure-induced reduction of the ordering temperature is associated with a decrease in the calculated bond angle, from 95 degrees at ambient pressure to similar to 85 degrees at 25 GPa. Above 22 GPa, experiment and theory jointly point to the idea that the ferromagnetically ordered state is destroyed, giving rise first to a complex, unknown magnetic configuration, and at sufficiently high pressures a pure antiferromagnetic configuration. This sequence of transitions in the magnetism is accompanied by a well-detected pressure-induced semiconductor-to-metal phase transition that is revealed by both high-pressure resistivity measurements and ab initio theory.
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