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First-Principles Prediction of Structures and Properties in Crystals / Dominik Kurzydlowski, Andreas Hermann
| First-Principles Prediction of Structures and Properties in Crystals / Dominik Kurzydlowski, Andreas Hermann |
| Autore | Kurzydlowski Dominik |
| Pubbl/distr/stampa | MDPI - Multidisciplinary Digital Publishing Institute, 2019 |
| Descrizione fisica | 1 electronic resource (128 p.) |
| Soggetto topico | Chemistry |
| 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 |
9783039216710
3039216716 |
| 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 online resource (224 p.) |
| Soggetto topico | Research & information: general |
| Soggetto non controllato |
band gap
benzene phase I carbon dioxide carbonates computational methods dehydration reaction DFT and Force Field methods electrical conductivity electrical resistivity energy calculations epsomite extreme conditions Fe frustrated magnets fullerenes heat flow high pressure high-pressure high-temperature experiments high-pressure measurements high-pressure phase transitions homogeneous melting infrared laser intermolecular interactions Landau theory laser-heated diamond anvil cell Laue diffraction mechanisms of phase transitions melting curve melting transition metastable phase molecular crystals molecular dynamics simulation multi-phase materials n/a nonlinear elasticity theory optical absorption Ostwald's step rule perovskites phase diagram phase transition phase transitions polymerization pressure-induced quantum molecular dynamics quantum phase transitions quantum spin liquids Raman Raman spectra reactivity rhenium sesquioxides synchrotron radiation thermal and chemical convection thermal conductivity tungsten vanadate Z methodology zircon |
| 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 | ||
| ||
Pressure-Induced Phase Transformations (Volume II)
| Pressure-Induced Phase Transformations (Volume II) |
| Pubbl/distr/stampa | MDPI - Multidisciplinary Digital Publishing Institute, 2023 |
| Descrizione fisica | 1 online resource (306 p.) |
| Soggetto topico |
Physics
Research and information: general |
| Soggetto non controllato |
ab initio
ab initio calculations alpha-epsilon antiferroelectric band gap charge density wave chemical components chemical substitution copper halides corresponding states CrVO4-type structure density functional theory di-p-tolyl disulfide DyScO3 elastic anomalies elasticity electronic properties electronic transition elemental solids enthalpy difference components equation of state ferroelectric FeVO4 under pressure first principles first principles calculations first-principles garnet group VB transition metals hardening-like effect hidden polymorph high pressure high pressure and high temperature high pressure diffraction high-pressure DFT high-pressure effects high-pressure polymorph high-pressure studies HPHT diamond inclusion infrared spectroscopy iron kinetic lines LaAgSb2 LaAuSb2 lattice dynamics luminescence mechanical properties metastability molecular crystals molecular dynamics simulations niobate nonequilibrium conditions phase boundaries phase diagram phase relations phase stability phase transformation phase transition phase transitions phonons PL mapping plasticity pressure Raman Raman modes Raman scattering Raman spectroscopy ramp rare earth orthophosphate rare earth tantalates relative stability resistivity shock wave stability structural transition synchrotron radiation tensile strain topological analysis of bonds vibrational properties Wigner-Seitz radii X-ray diffraction |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Altri titoli varianti | Pressure-Induced Phase Transformations |
| Record Nr. | UNINA-9910743272903321 |
| MDPI - Multidisciplinary Digital Publishing Institute, 2023 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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