87 citations · 150 across the 6 of their papers we have counts for
6 papers
Towards Non-van der Waals 2D Topological Insulators
Mani Lokamani, Gustav Bihlmayer, Gregor Michalicek +3
Non-van der Waals two-dimensional (2D) materials derived from strongly bonded non-layered crystals have recently emerged as a novel and rising platform for nanoscale research. Whil…
Implementation and application of a DFT approach within the all-electron FLAPW method
Wejdan Beida, Gustav Bihlmayer, Christoph Friedrich +3
We present an implementation of the density-functional theory DFT formalism within the all-electron full-potential linearized augmented-plane-wave (FLAPW) method as impleme…
Phonons from Density-Functional Perturbation Theory using the All-Electron Full-Potential Linearized Augmented Plane-Wave Method FLEUR
Christian-Roman Gerhorst, Alexander Neukirchen, Daniel A. Klüppelberg +5
Phonons are quantized vibrations of a crystal lattice that play a crucial role in understanding many properties of solids. Density functional theory (DFT) provides a state-of-the-a…
How to verify the precision of density-functional-theory implementations via reproducible and universal workflows
Emanuele Bosoni, Louis Beal, Marnik Bercx +42
In the past decades many density-functional theory methods and codes adopting periodic boundary conditions have been developed and are now extensively used in condensed matter phys…
Electric dipole moment as descriptor for interfacial Dzyaloshinskii-Moriya interaction
Hongying Jia, Bernd Zimmermann, Gregor Michalicek +2
Chiral magnets are of fundamental interest and have important technological ramifications. The origin of chiral magnets lies in the Dzyaloshinskii-Moriya interaction (DMI), an inte…
Elimination of the linearization error and improved basis-set convergence within the FLAPW method
Gregor Michalicek, Markus Betzinger, Christoph Friedrich +1
We analyze in detail the error that arises from the linearization in linearized augmented-plane-wave (LAPW) basis functions around predetermined energies and show that it can…