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Finite-temperature properties of non-magnetic transition metals: Comparison of the performance of constraint-based semi and nonlocal functionals
Leili Gharaee, Paul Erhart, Per Hyldgaard
We assess the performance of nonempirical, truly nonlocal and semi-local functionals with regard to structural and thermal properties of , , and non-magnetic transitio…
The role of interstitial binding in radiation induced segregation in W-Re alloys
Leili Gharaee, Jaime Marian, Paul Erhart
Due to their high strength and advantageous high-temperature properties, tungsten-based alloys are being considered as plasma-facing candidate materials in fusion devices. Under ne…
Thermal expansion and transport in van der Waals solids from first-principles calculations
Daniel O. Lindroth, Paul Erhart
The lattice thermal expansion and conductivity in bulk Mo and W-based transition metal dichalcogenides are investigated by means of density functional and Boltzmann transport theor…
Ab-initio prediction of fast non-equilibrium transport of nascent polarons in SrI: A key to high-performance scintillation
Fei Zhou, Babak Sadigh, Paul Erhart +1
The excellent light yield proportionality of europium-doped strontium iodide (SrI:Eu) has resulted in state-of-the-art -ray detectors with remarkably high energy resolution,…
Polaronic contributions to oxidation and hole conductivity in acceptor-doped BaZrO
Anders Lindman, Paul Erhart, Göran Wahnström
Acceptor-doped perovskite oxides like BaZrO are showing great potential as materials for renewable energy technologies where hydrogen acts an energy carrier, such as solid oxid…