94 citations · 123 across the 5 of their papers we have counts for
4 papers · 1 filter
Nonunique fraction of Fock exchange for defects in two-dimensional materials
Wei Chen, Sinéad M. Griffin, Gian-Marco Rignanese +1
By investigating the vacancy and substitutional defects in monolayer WS with hybrid functionals, we find that there is no unique amount of Fock exchange that concurrently satis…
Ferroelectricity and multiferroicity in anti-Ruddlesden-Popper structures
Maxime Markov, Louis Alaerts, Henrique P. C. Miranda +7
Combining ferroelectricity with other properties such as visible light absorption or long-range magnetic order requires the discovery of new families of ferroelectric materials. He…
Visualizing Temperature-Dependent Phase Stability in High Entropy Alloys
Daniel Evans, Jiadong Chen, Geoffroy Hautier +1
High Entropy Alloys (HEAs) contain near equimolar amounts of five or more elements and are a compelling space for materials design. Great emphasis is placed on identifying HEAs tha…
High-Throughput Identification of Electrides from all Known Inorganic Materials
Lee A. Burton, Francesco Ricci, Gian-Marco Rignanese +1
In this paper, we present the results of a large-scale, high-throughput computational search for electrides among all known inorganic materials. Analyzing a database of density fun…