34 citations · 69 across the 7 of their papers we have counts for
7 papers
Decoupling Many-Body Interactions in CeO2 (111) Oxygen Vacancy Structure: Insights from Machine-Learning and Cluster Expansion
Yujing Zhang, Zhong-Kang Han, Beien Zhu +7
Oxygen vacancies (VO's) are of paramount importance in influencing the properties and applications of ceria (CeO2). Yet, comprehending the distribution and nature of the VO's poses…
CELL: a Python package for cluster expansion with a focus on complex alloys
Santiago Rigamonti, Maria Troppenz, Martin Kuban +2
We present the Python package CELL, which provides a modular approach to the cluster expansion (CE) method. CELL can treat a wide variety of substitutional systems, including one-,…
Memory Function Representation for the Electrical Conductivity of Solids
Brett R. Green, Maria Troppenz, Santiago Rigamonti +2
We derive a formula for the electrical conductivity of solids that includes relaxation, dissipation, and quantum coherence. The derivation is based on the Kubo formula, with a Mori…
Partial Order-Disorder Transition Driving Closure of Band Gap: Example of Thermoelectric Clathrates
Maria Troppenz, Santiago Rigamonti, Jorge O. Sofo +1
On the quest for efficient thermoelectrics, semiconducting behavior is a targeted property. Yet, this is often difficult to achieve due to the complex interplay between electronic…
Thermally-Enhanced Fröhlich Coupling in SnSe
Fabio Caruso, Maria Troppenz, Santiago Rigamonti +1
To gain insight into the peculiar temperature dependence of the thermoelectric material SnSe, we employ many-body perturbation theory and explore the influence of the electron-phon…
Predicting ground-state configurations and electronic properties of the thermoelectric clathrates BaAlSi and SrAlSi
Maria Troppenz, Santiago Rigamonti, Claudia Draxl
The structural and electronic properties of the clathrate compounds BaAlSi and SrAlSi are studied from first principles, considering an Al…