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First-Principles Prediction of Structures and Properties in Crystals
| First-Principles Prediction of Structures and Properties in Crystals |
| Autore | Kurzydlowski Dominik |
| Pubbl/distr/stampa | MDPI - Multidisciplinary Digital Publishing Institute, 2019 |
| Descrizione fisica | 1 electronic resource (128 p.) |
| Soggetto non controllato |
ab initio
magnetic Lennard-Jones superconductivity global optimisation electrical engineering first-principles semiconductors refractory metals genetic algorithm DFT crystal structure prediction electronic structure indium arsenide van der Waals corrections charged defects Ir-based intermetallics point defects electronic properties learning algorithms half-Heusler alloy molecular crystals chlorine optical properties ab initio calculations magnetic properties structure prediction thermoelectricity high-pressure density functional theory magnetic materials structural fingerprint crystal structure semihard materials silver formation energy Heusler alloy battery materials elastic properties |
| ISBN | 3-03921-671-6 |
| Formato | Materiale a stampa  |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910367750203321 |
Kurzydlowski Dominik
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| MDPI - Multidisciplinary Digital Publishing Institute, 2019 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Pressure-Induced Phase Transformations
| Pressure-Induced Phase Transformations |
| Autore | Errandonea Daniel |
| Pubbl/distr/stampa | Basel, Switzerland, : MDPI - Multidisciplinary Digital Publishing Institute, 2020 |
| Descrizione fisica | 1 electronic resource (224 p.) |
| Soggetto topico | Research & information: general |
| Soggetto non controllato |
vanadate
zircon high pressure band gap phase transition optical absorption benzene phase I homogeneous melting Ostwald’s step rule molecular dynamics simulation metastable phase melting transition Fe electrical resistivity thermal conductivity heat flow thermal and chemical convection sesquioxides phase transitions Laue diffraction mechanisms of phase transitions reactivity tungsten rhenium carbon dioxide carbonates high-pressure high-temperature experiments quantum spin liquids frustrated magnets quantum phase transitions high-pressure measurements phase diagram quantum molecular dynamics melting curve Z methodology multi-phase materials epsomite dehydration reaction Raman spectra electrical conductivity high-pressure phase transitions molecular crystals computational methods DFT and Force Field methods energy calculations intermolecular interactions Landau theory nonlinear elasticity theory perovskites fullerenes polymerization pressure-induced Raman infrared laser laser-heated diamond anvil cell synchrotron radiation extreme conditions |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910557286903321 |
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Errandonea Daniel
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| Basel, Switzerland, : MDPI - Multidisciplinary Digital Publishing Institute, 2020 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||