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| Naji, M. |
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| Motta, Antonella |
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| Aletan, Dirar |
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| Mohamed, Tarek |
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| Ertürk, Emre |
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| Taccardi, Nicola |
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| Kononenko, Denys |
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| Petrov, R. H. | Madrid |
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| Alshaaer, Mazen | Brussels |
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| Bih, L. |
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| Casati, R. |
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| Muller, Hermance |
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| Kočí, Jan | Prague |
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| Šuljagić, Marija |
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| Kalteremidou, Kalliopi-Artemi | Brussels |
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| Azam, Siraj |
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| Ospanova, Alyiya |
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| Blanpain, Bart |
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| Ali, M. A. |
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| Popa, V. |
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| Rančić, M. |
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| Ollier, Nadège |
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| Azevedo, Nuno Monteiro |
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| Landes, Michael |
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| Rignanese, Gian-Marco |
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Steinle-Neumann, Gerd
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Topics
Publications (8/8 displayed)
- 2021High-Pressure Yttrium Nitride, $Y_{5}N_{14}$, Featuring Three Distinct Types of Nitrogen Dimerscitations
- 2021Synthesis of Ilmenite-type $ε$-Mn$_2$O$_3$ and Its Propertiescitations
- 2020Proton mobility in metallic copper hydride from high-pressure nuclear magnetic resonancecitations
- 2019Mass Transport and Structural Properties of Binary Liquid Iron Alloys at High Pressurecitations
- 2018A new ab initio equation of state of hcp-Fe and its implication on the interior structure and mass-radius relations of rocky super-Earthscitations
- 2006High-pressure alloying of iron and xenon: “Missing” Xe in the Earth's core?citations
- 2004Ab-initio high-pressure alloying of iron and potassium: Implications for the Earth's corecitations
- 2001Importance of Magnetism in Phase Stability, Equations of State, and Elasticity
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document
Importance of Magnetism in Phase Stability, Equations of State, and Elasticity
Abstract
The effects of magnetism on high pressure properties of transition metals and transition metal compounds can be quite important. In the case of Fe, magnetism is responsible for stability of the body-centered cubic (bcc) phase at ambient conditions, and the large thermal expansivity in face-centered cubic (fcc) iron, and also has large effects on the equation of state and elasticity of hexagonal close-packed (hcp) iron. In transition metal oxides, local magnetic moments are responsible for their insulating behavior. LDA+U results are presented for CoO and FeO, and predictions are made for high pressure metallization. The inclusion of a local Coulomb repulsion, U, greatly inhibits the high-spin low-spin transitions found with conventional exchange-correlation functionals (i.e. generalized gradient corrections, GGA). We discuss theory and computations for the effects of magnetism on high pressure cohesive properties.