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Comparing Hubbard parameters from linear-response theory and a Hartree-Fock-b...
<p>Density-functional theory with on-site U and inter-site V Hubbard corrections (DFT+U+V) is widely used to predict properties of transition-metal and rare-earth... -
Publication Preprint: Direct determination of the Fe3+/2+ charge transition ...
The files contain the preprint of a research article authored by Savita Chaoudhary, Anna M. Paulik, Niklas Bertelmann, Katharina N.S. Lohaus, Lisanne Gossel, Melissa A. Larsson,... -
Replication Data for: Integration of imprint-free and low coercivity ferroele...
This dataset contains the raw data needed to reproduce the figures in the article "Integration of imprint-free and low coercivity ferroelectric BaTiO3 thin films on silicon".... -
Understanding the role of Hubbard corrections in the rhombohedral phase of Ba...
We present a first-principles study of the low-temperature rhombohedral phase of BaTiO₃ using Hubbard-corrected density-functional theory. By employing density-functional... -
Interplay between ferroelectricity and metallicity in BaTiO3
We explore the interplay between ferroelectricity and metallicity, which are generally considered to be contra-indicated properties, in the prototypical ferroelectric barium... -
Ferroelectric, quantum paraelectric, or paraelectric? Calculating the evoluti...
We present an inexpensive first-principles approach for describing quantum paraelectricity that combines density functional theory (DFT) treatment of the electronic subsystem... -
Correlated local structure distortions in the family of high-temperature supe...
This proposal follows from a short previous test experiment (RB 920345) aimed at understanding the nature of local structure distortions in YBa2Cu3O6.9 and their possible role... -
Neutron Training Course
This dataset has no description
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Understanding deep-Earth mineralogy: The crystal structure of CaSiO3 perovskite
CaSiO3 perovskite is the third most abundant mineral in the Earth's lower mantle (below 670 km). It also occurs as a major phase at lower pressures and temperatures in... -
Room temperature ferromagnetic/ferroelectric ordering in BaTiO3 - BiFeO3 - Pb...
There are very few genuine claims of materials that are ferroelectric and ferromagnetic at room temperature. In This proposal we will study both textured and non texture BaTiO3... -
Investigating the use of Merlin for dynamic PDF measurements
This dataset has no description
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Local structure studies in the pressure-induced order-disorder phase transiti...
BaTiO3 is often thought of as the classic example of a ferroelectric material, with a well-defined, widely-taught phase diagram. However, the nature of the ferroelectric phase... -
diffuse scattering in PMN-PT crystals
Complex mixed-ion pervoskites, ferroelectric material (1-x)Pb(Mg1/3Nb2/3)O3-xPbTiO3, attract plenty of applications due to high piezoelectric response. The difficulties result... -
LOW DIMENSIONAL NETWORKS UNDER PRESSURE. IN-SITU DIFFRACTION MEASUREMENTS OF ...
Carbonate liquids are characterised by low temperature and low viscosity and play an important role in molten carbonate fuel cells, battery electrolytes and, surprisingly, in... -
High Pressure Driven Spin States in LaCoO3
This proposal is concerned with determining variations in the high pressure structure of LaCoO3 and observing changes within this as the material undergoes some well... -
Vibrational spectrum of BaTiO3
This dataset has no description
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Anharmonic thermal motion of hydrogen atom(s)
This is a feasibility study of a possible influence of anharmonic thermal motion of hydrogen atom(s) on quantitative electron density distributions in single crystals of model... -
Unravelling the temperature-pressure phase diagram for the multiferroic, BiFeO3
Bismuth ferrite is arguably the most widely studied multiferroic material due to room temperature magnetic and ferroelectric ordering. However, despite extensive research the... -
High Temperature Setup Tests
This dataset has no description
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Origins of a potentially new phase transition in BiFeO3
This dataset has no description
