Theoretical evidence for unexpected O-rich phases at corners of MgO surfaces
نویسندگان
چکیده
منابع مشابه
TECHNICAL REPORT 019 "Theoretical Assesment of Phases of MgO from DFT and MD Simulations"
We use rst principles methods (no empirical parameters) to establish the phase diagram for the B1(NaCl), B2(CsCl), and liquid phases of MgO. We used density functional theory (DFT) with the generalized gradient approximation (GGA) to predict the equation-of-state [volume versus pressure (V (P ))] at 0 K for MgO in the low density B1 (NaCl) phase and the high density B2 (CsCl) phase. We nd a pre...
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Ab initio calculations of the density of states for adsorbed monolayers of water on a MgO(1 0 0) surface are compared with metastable impact electron spectra (MIES) and ultraviolet photoelectron spectra (UPS). The calculations confirm the suggested assignments and in particular show that there is good evidence that some, but not all, molecules have dissociated to hydroxide ions. Density of stat...
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Oxygen at high pressures: a theoretical approach to monoatomic phases.
We have studied the ζ-phase of solid oxygen using the generalized gradient approximation in the density functional approach. Calculations of total energies and pressures have been carried out for the prototype of diatomic ζ-phase and other hypothetical monoatomic crystal structures. The diatomic phase was found to be stable over a wide range of pressure (100-2000 GPa). The stacking of molecular...
متن کاملOxygen at high pressures : theoretical approach to monoatomic phases
We have studied the ζ-phase of solid oxygen with using the generalized gradient approximation in the density functional approach. The calculations of total energies and pressures have been carried out for the prototype of diatomic ζ-phase and other hypothetical monoatomic crystal structures. The diatomic phase was found to be stable in a wide range of pressure (100-2000 GPa). The stacking of mo...
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ژورنال
عنوان ژورنال: Physical Review Materials
سال: 2017
ISSN: 2475-9953
DOI: 10.1103/physrevmaterials.1.071601