3 papers
physics.comp-ph2025
A review on the Parameter Space Concept and its use for crystal structure determination
Matthias Zschornak, Muthu Vallinayagam, Melanie Nentwich +2
We present a comprehensive review of the emerging crystal structure determination method Parameter Space Concept (PSC), which solves and refines either partial or complete crystal…
cond-mat.mtrl-sci2025
Thermoelectric properties of Lead halide Janus layers -- A theoretical investigation
A. E. Sudheer, M Vallinayagam, G Tejaswini +5
Thermoelectric materials offer a promising route for efficient heat-to-power conversion. In search of materials functional at high and low operating temperatures, we investigate th…
physics.comp-ph2024
Linearization Routines for the Parameter Space Concept to determine Crystal Structures without Fourier Inversion (Centrosymmetric cases in two and three-dimensional parameter space)
Muthu Vallinayagam, Melanie Nentwich, Dirk C. Meyer +1
We present detailed elaboration and first generally applicable linearization routines of the \textit{Parameter Space Concept} (PSC) for determining 1-dimensionally projected struct…