161 citations · 311 across the 7 of their papers we have counts for
5 papers · 1 filter
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…
Unexpected Termination Switching and Polarity Compensation in LaAlO3/SrTiO3 heterostructures
Guneeta Singh-Bhalla, Pim B. Rossen, Gunnar K. Palsson +12
Polar crystals composed of charged ionic planes cannot exist in nature without acquiring surface changes to balance an ever-growing dipole. The necessary changes can manifest struc…
Adsorption structures and energetics of molecules on metal surfaces: Bridging experiment and theory
Reinhard J. Maurer, Victor G. Ruiz, Javier Camarillo-Cisneros +4
Adsorption geometry and stability of organic molecules on surfaces are key parameters that determine the observable properties and functions of hybrid inorganic/organic systems (HI…
Many-body dispersion effects in the binding of adsorbates on metal surfaces
Reinhard J. Maurer, Victor G. Ruiz, Alexandre Tkatchenko
A correct description of electronic exchange and correlation effects for molecules in contact with extended (metal) surfaces is a challenging task for first-principles modeling. In…
Termination control of electronic phases in oxide thin films and interfaces: LaAlO3/SrTiO3(001)
R. Pentcheva, R. Arras, K. Otte +2
A wealth of intriguing properties emerge in the seemingly simple system composed of the band insulators LaAlO3 and SrTiO3 such as a two-dimensional electron gas, superconductivity…