2 citations · 3 across the 4 of their papers we have counts for
4 papers
Halogen Chains with One-Dimensional Semi-Metallic Electronic Structure and Peierls Physics in Polymorphs of Na4X5 (X = I, Br, Cl) Compounds
Yuqing Yin, Nityasagar Jena, Florian Knoop +16
Since the pioneering works of Peierls, one-dimensional materials have attracted great attention. Still, the synthesis of truly monoatomic chains remains elusive. In this study, we…
Revisiting thermal transport in CuCl: First-principles calculations and machine learning force fields
Ashis Kundu, Florian Knoop, Igor A. Abrikosov
Accurate prediction of lattice thermal conductivity () in strongly anharmonic materials requires renormalized interatomic force constants (IFCs) and appropriate incorporation…
Ab initio theory of the non-resonant Raman effect in crystals at finite temperature in comparison to experiment: The examples of GaN and BaZrS3
Florian Knoop, Nimrod Benshalom, Matan Menahem +4
We present an ab initio theory of the non-resonant Raman scattering process in crystals at finite temperature in direct comparison with experiments. The theory incorporates the sca…
Elastic moduli and thermal conductivity of quantum materials at finite temperature
Dylan A. Folkner, Zekun Chen, Giuseppe Barbalinardo +2
We describe a theoretical and computational approach to calculate the vibrational, elastic, and thermal properties of materials from the low-temperature quantum regime to the high-…