Results 21 to 30 of about 1,382 (132)
Ab initio study of phase stability in doped TiO2 [PDF]
Computational Mechanics, 2012 Ab-initio density functional theory (DFT) calculations of the relative stability of anatase and rutile polymorphs of TiO2 were carried using all-electron atomic orbitals methods with local density approximation (LDA). The rutile phase exhibited a moderate margin of stability of ~ 3 meV relative to the anatase phase in pristine material.
Hanaor, DAH +5 more
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Resolution Dependence of an Ab Initio Phasing Method in Protein X-ray Crystallography
Crystals, 2018 For direct phasing of protein crystals, a method based on the hybrid-input-output (HIO) algorithm has been proposed and tested on a variety of structures.
Mengchao Jiang +3 more
doaj +1 more source
Three-beam convergent-beam electron diffraction for measuring crystallographic phases
IUCrJ, 2018 Under almost all circumstances, electron diffraction patterns contain information about the phases of structure factors, a consequence of the short wavelength of an electron and its strong Coulombic interaction with matter.
Yueming Guo +2 more
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Direct Phasing of Finite Crystals Illuminated with a Free-Electron Laser
Physical Review X, 2015 It has been suggested that the extended intensity profiles surrounding Bragg reflections that arise when a series of finite crystals of varying size and shape are illuminated by the intense, coherent illumination of an x-ray free-electron laser may ...
Richard A. Kirian +9 more
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Detection of collective optic excitations in molten NaI
Condensed Matter Physics, 2019 High-resolution inelastic x-ray scattering measurements were carried out on molten NaI near the melting point at 680°C at SPring-8. Small and damped indications of longitudinal optic excitation modes were observed on the tails of the longitudinal ...
S. Hosokawa +8 more
doaj +1 more source
Low-resolution ab initio phasing: problems and advances [PDF]
Acta Crystallographica Section D Biological Crystallography, 2000 If only native amplitudes are used for structure determination, then additional `theoretical' information is necessary to determine their phases. For use in a phasing procedure, this information can be formulated as a selection criterion (figure of merit) which assigns a reliability weight to every trial phase set and distinguishes the closest ones to ...
V Y, Lunin +5 more
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Ab Initio Study of Novel Phase‐Change Heterostructures
Advanced ScienceAbstractNeuromorphic devices constitute a novel approach to computing that takes inspiration from the brain to unify the processing and storage units. Memories based on phase‐change materials (PCMs) are potential candidates for such devices due to their non‐volatility and excellent scalability, however their use is hindered by their conductance ...
Piombo, Riccardo +2 more
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Recent ab initio phase diagram studies: Iridium
Journal of Physics: Conference Series, 2017 The phase diagram of iridium is investigated using the Z methodology in conjunction with the VASP ab initio molecular dynamics package.
Burakovsky, L. +4 more
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The multiferroic phase of DyFeO3: anab initiostudy [PDF]
New Journal of Physics, 2010 By performing accurate ab-initio density functional theory calculations, we study the role of $4f$ electrons in stabilizing the magnetic-field-induced ferroelectric state of DyFeO$_{3}$. We confirm that the ferroelectric polarization is driven by an exchange-strictive mechanism, working between adjacent spin-polarized Fe and Dy layers, as suggested by ...
Stroppa +7 more
openaire +5 more sources
IUCrJSerial electron diffraction (SerialED), which applies a snapshot data acquisition strategy for each crystal, was introduced to tackle the problem of radiation damage in the structure determination of beam-sensitive materials by three-dimensional electron
Pascal Hogan-Lamarre +4 more
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