88 citations · 163 across the 7 of their papers we have counts for
7 papers
Roadmap on Advancements of the FHI-aims Software Package
Joseph W. Abbott, Carlos Mera Acosta, Alaa Akkoush +203
Electronic-structure theory is the foundation of the description of materials including multiscale modeling of their properties and functions. Obviously, without sufficient accurac…
The (33)-SiC-() Reconstruction: Atomic Structure of the Graphene Precursor Surface from a Large-Scale First-Principles Structure Search
Jan Kloppenburg, Lydia Nemec, Björn Lange +2
Silicon carbide (SiC) is an excellent substrate for growth and manipulation of large scale, high quality epitaxial graphene. On the carbon face (the () or $(…
Formation of Graphene atop a Si adlayer on the C-face of SiC
Jun Li, Qingxiao Wang, Guowei He +6
The structure of the SiC(000-1) surface, the C-face of the {0001} SiC surfaces, is studied as a function of temperature and of pressure in a gaseous environment of disilane (Si2H6)…
Benefits from using mixed precision computations in the ELPA-AEO and ESSEX-II eigensolver projects
Andreas Alvermann, Achim Basermann, Hans-Joachim Bungartz +30
We first briefly report on the status and recent achievements of the ELPA-AEO (Eigenvalue Solvers for Petaflop Applications - Algorithmic Extensions and Optimizations) and ESSEX II…
Why graphene growth is very different on the C face than on the Si face of SiC: Insights from surface equilibria and the (33)-3C-SiC() reconstruction
Lydia Nemec, Florian Lazarevic, Patrick Rinke +2
We address the stability of the surface phases that occur on the C-side of 3C-SiC() at the onset of graphene formation. In this growth range, experimental…
Approaching ideal graphene: The structure of hydrogen-intercalated graphene on 6H-SiC(0001)
J. Sforzini, L. Nemec, T. Denig +9
We measure the adsorption height of hydrogen-intercalated quasi-free-standing monolayer graphene on the (0001) face of 6H silicon carbide by the normal incidence x-ray standing wav…
Thermodynamic equilibrium conditions of graphene films on SiC
Lydia Nemec, Volker Blum, Patrick Rinke +1
First-principles surface phase diagrams reveal that epitaxial monolayer graphene films on the Si side of 3C-SiC(111) can exist as thermodynamically stable phases in a narrow range…