A5001771377- Perovskite Materials and Applications
- Solid-state spectroscopy and crystallography
- Electronic and Structural Properties of Oxides
- Advanced Condensed Matter Physics
- Advancements in Solid Oxide Fuel Cells
- Magnetic and transport properties of perovskites and related materials
- Advanced NMR Techniques and Applications
- Ferroelectric and Piezoelectric Materials
- Nuclear materials and radiation effects
- Advanced Chemical Physics Studies
- Aluminum Alloy Microstructure Properties
- Theoretical and Computational Physics
- Methane Hydrates and Related Phenomena
- Aluminum Alloys Composites Properties
- Machine Learning in Materials Science
- High-pressure geophysics and materials
- Magnesium Alloys: Properties and Applications
KTH Royal Institute of Technology
2021-2023
Chalmers University of Technology
2015-2021
Göteborgs Stads
2020
The all-inorganic perovskite barium zirconate, BaZrO3, is a widely used material in range of different technological applications. However, fundamental questions surrounding the crystal structure especially regard to its ground-state structure, remain. While diffraction techniques indicate cubic all way down T = 0 K, several first-principles phonon calculation studies based on density functional theory an imaginary (unstable) mode due appearance antiferrodistortive transition associated with...
The oxyhydride phase of barium titanate, BaTiO<sub>3−x</sub>H<sub>x</sub>, is a mixed hydride ion and electron conductor.
The ground-state structure of ${\mathrm{BaZrO}}_{3}$ is experimentally known to be cubic down absolute zero. However, there exist several measured properties and experimental characterizations that earlier computational works have failed accurately describe explain within this symmetry. Among these observations are the dielectric constant parallel mean-squared relative displacement value tracks fluctuations in distance for Ba-O atom pairs. Previous density-functional theory (DFT) studies...
Combined INS and DFT study on BaTiO<sub>3−x</sub>H<sub>x</sub> unravels the effect of oxygen vacancies vibrational dynamics hydride ions.
Abstract The formation of $$\alpha \text {-AlFeSi}$$ <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:mrow> <mml:mi>α</mml:mi> <mml:mtext>-AlFeSi</mml:mtext> </mml:mrow> </mml:math> sludge in AlSi10Mg has been studied by computational thermodynamics based on the CALPHAD method. Both amount and onset temperature $$T_{\text{Sludge}}$$ <mml:msub> <mml:mi>T</mml:mi> <mml:mtext>Sludge</mml:mtext> </mml:msub> have investigated. We find that increases linearly with empirical factor...
The proton local coordination environments and vibrational dynamics associated with the two order of magnitude change in conductivity hydrated forms hexagonal cubic structured BaTi1–xScxO3Hx (0.16 < x 0.7) were investigated using optical spectroscopy, neutron first-principles calculations. Whereas structure compositions display a single site, we show that protons occupy three distinct sites exhibiting structure. principal site is characterized by interoctahedral hydrogen bonds, while...
Abstract We present the idea and illustrate potential benefits of having a tool chain closely related regular, unscreened screened hybrid exchange–correlation (XC) functionals, all within consistent formulation van der Waals density functional (vdW-DF) method (Hyldgaard et al (2020 J. Phys.: Condens. Matter 32 393001)). Use this nonempirical XC functionals allows us to map when inclusion truly nonlocal exchange correlation is important. Here we begin mapping by addressing hard soft material...
We present the idea and illustrate potential benefits of having a tool chain closely related regular, unscreened screened hybrid exchange-correlation (XC) functionals, all within consistent formulation van der Waals density functional (vdW-DF) method [JPCM 32, 393001 (2020)]. Use this nonempirical XC functionals allows us to map when inclusion truly nonlocal exchange correlation is important. Here we begin mapping by addressing hard soft material challenges: magnetic elements, perovskites,...