9 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…
Controlled polymorphic competition -- a path to tough and hard ceramics
D. G. Sangiovanni, A. Kjellén, F. Trybel +4
From nanoscale devices including sensors, electronics, or biocompatible coatings to macroscale structural, automotive or aerospace components, fundamental understanding of plastici…
Machine learning interatomic potential for the low-modulus Ti-Nb-Zr alloys in the vicinity of dynamical instability
Boburjon Mukhamedov, Ferenc Tasnadi, Igor A. Abrikosov
Traditionally, alloying and thermal treatment are considered as the main tools for design of new materials. Application of first-principles simulations can significantly accelerate…
Theoretical characterization of NV-like defects in 4H-SiC using ADAQ with the SCAN and r2SCAN meta-GGA functionals
Ghulam Abbas, Oscar Bulancea-Lindvall, Joel Davidsson +2
Kohn-Sham density functional theory (DFT) is widely used for screening color centers in semiconductors. While the Perdew-Burke-Ernzerhof (PBE) functional is efficient, it often lac…
Temperature dependence of the AB-lines and Optical Properties of the Carbon-Antisite Vacancy Pair in 4H-SiC
Oscar Bulancea-Lindvall, Joel Davidsson, Ivan G. Ivanov +4
Defects in semiconductors have in recent years been revealed to have interesting properties in the venture towards quantum technologies. In this regard, silicon carbide has shown g…