222 citations · 495 across the 9 of their papers we have counts for
9 papers
The Recurrent Structural Frameworks of Stable Inorganic Materials
Roee Asher, Nadav Moav, Lee A. Burton
The number of possible crystal structures vastly exceeds the number realized among thermodynamically stable inorganic materials, suggesting that experimentally accessible structure…
Best Practices for Modelling Electrides
Lee A. Burton
Materials in which electrons occupy interstitial sites as anions are called electrides and exhibit unusual dimensionality-dependent electronic behavior. These properties make elect…
Hydride Ion Intercalation and Conduction in the Electride SrCrN
Xu Miaoting, Cuicui Wang, Benjamin J. Morgan +1
The electride SrCrN has a one-dimensional channel of electron density, which is a rare feature that offers great potential for fast ion conduction. Using density functional…
Ultralow Work Function of the Electride SrCrN
Cuicui Wang, Miaoting Xu, Keith T. Butler +1
Electrides have valence electrons that occupy free space in the crystal structure, making them easier to extract. This feature can be used in catalysis for important reactions that…
Data-Mining Element Charges in Inorganic Materials
Yu Ding, Yu Kumagai, Fumiyasu Oba +1
Oxidation states are well-established in chemical science teaching and research. We data-mine more than 168,000 crystallographic reports to find an optimal allocation of oxidation…
Sr3CrN3: a new electride with partially filled d-shells
Padtaraporn Chanhom, Kevin E. Fritz, Lee Burton +8
Electrides are ionic crystals in which the electrons prefer to occupy free space, serving as anions. Because the electrons prefer to be in the pockets, channels, or layers to the a…
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…
Chemical and Lattice Stability of the Tin Sulfides
Jonathan M. Skelton, Lee A. Burton, Fumiyasu Oba +1
The tin sulfides represent a materials platform for earth-abundant semiconductor technologies. We present a first-principles study of the five known and proposed phases of SnS toge…
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…