222 citations · 393 across the 8 of their papers we have counts for
9 papers
Metric Subtraction for Non-Euclidean Random Objects with Applications to Residual Analysis
Jiazhen Xu, Takuo Matsubara, Han Lin Shang
Residual analysis for non-Euclidean regression models is challenging due to the lack of a natural subtraction operation and a corresponding notion of conditionally centered residua…
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…
Color of Copper/Copper oxide
Su Jae Kim, Seonghoon Kim, Jegon Lee +16
Stochastic inhomogeneous oxidation is an inherent characteristic of copper (Cu), often hindering color tuning and bandgap engineering of oxides. Coherent control of the interface b…
Anharmonicity in the high-temperature Cmcm phase of SnSe: soft modes and three-phonon interactions
Jonathan M. Skelton, Lee A. Burton, Stephen C. Parker +8
The layered semiconductor SnSe is one of the highest-performing thermoelectric materials known. We demonstrate, through a first-principles lattice-dynamics study, that the high-tem…
Unraveling the origins of conduction band valley degeneracies in Mg2Si-1xSnx thermoelectrics
Chang-Eun Kim, Aloysius Soon, Catherine Stampfl
To better understand and enhance the thermoelectric efficiency of a new class of Mg-based thermoelectrics, using hybrid density-functional theory, we study the microscopic origins…
Remarkably low-energy one-dimensional fault line defects in single-layered phosphorene
Woosun Jang, Kisung Kang, Aloysius Soon
Systematic engineering of atomic-scale low-dimensional defects in two-dimensional nanomaterials is a promising way to modulate the electronic properties of these nanomaterials. Def…
Solid-state chemistry of glassy antimony oxides
Chang-Eun Kim, Jonathan M. Skelton, Aron Walsh +1
The amorphous phases of antimony oxide at three different oxidation levels have been investigated by {\it ab initio} molecular-dynamics calculations using a simulated `melt-quench'…
Re-visiting the O/Cu(111) system -- When metastable surface oxides could become an issue!
Norina. A. Richter, Chang-Eun Kim, Catherine Stampfl +1
Surface oxidation processes are crucial for the functionality of Cu-based catalytic systems used for methanol synthesis, partial oxidation of methanol or the water-gas shift reacti…
Stacking-dependent energetics and electronic structure of ultrathin polymorphic VVI topological insulator nanofilms
Can Li, Torben Winzer, Aron Walsh +3
Topological insulators represent a paradigm shift in surface physics. The most extensively studied BiSe-type topological insulators exhibit layered structures, wherein neig…