197 citations
- Helmholtz-Zentrum Dresden-RossendorfDE168 papers
- Technische Universität DresdenDE42 papers
- University of WrocławPL25 papers
- Christian-Albrechts-Universität zu KielDE19 papers
- University of RostockDE19 papers
- KTH Royal Institute of TechnologySE16 papers
- Sandia National LaboratoriesUS13 papers
- European X-Ray Free-Electron LaserDE11 papers
- Lawrence Livermore National LaboratoryUS11 papers
- University of OxfordGB9 papers
- Commissariat à l'Énergie Atomique et aux Énergies AlternativesFR8 papers
- Al-Farabi Kazakh National UniversityKZ7 papers
25 papers · 1 filter
Electronic-Entropy-Driven Phase Transitions in Compressed Iron Oxides
S. Azadi, S. M. Vinko, C. Crepisson +3
Electronic entropy is usually treated as a secondary correction to structural stability, but under strong electronic excitation it can become a primary thermodynamic driving force.…
Unlocking the Power of Orbital-Free Density Functional Theory to Explore the Electronic Structure Under Extreme Conditions
Cheng Ma, Qiang Xu, Zhenhao Zhang +8
Recent advances in X-ray free-electron laser diagnostics have enabled direct probing of the electronic structure under extreme pressures and temperatures, such as those encountered…
Electronic-Entropy-Driven Solid-Solid Phase Transitions in Elemental Metals
S. Azadi, S. M. Vinko, A. Principi +2
We compute the thermodynamic phase diagram of seventeen elemental metals with hexagonal close-packed (hcp), face-centered cubic (fcc), and body-centered cubic (bcc) crystal structu…
Enhancing the Efficiency of Time-Dependent Density Functional Theory Calculations of Dynamic Response Properties
Zhandos A. Moldabekov, Sebastian Schwalbe, Uwe Hernandez Acosta +4
X-ray Thomson scattering (XRTS) constitutes an essential technique for diagnosing material properties under extreme conditions, such as high pressures and intense laser heating. Ti…
Graphene structure modification under tritium exposure: 3H chemisorption dominates over defect formation by \b{eta}-radiation
Alexandra Becker, Genrich Zeller, Holger Lippold +6
Potential structural modifications of graphene exposed to gaseous tritium are important for membrane-based hydrogen isotope separation. Such modifications cannot be explained by el…
Change in Magnetic Order in NiPS3 Single Crystals Induced by a Molecular Intercalation
Nirman Chakraborty, Adi Harchol, Azhar Abu-Hariri +8
Intercalation is a robust method for tuning the physical properties of a vast number of van der Waals (vdW) materials. However, the prospects of using intercalation to modify magne…