Publications (55)
Identification of High-Dielectric Constant Compounds from Statistical Design
Abhijith Gopakumar, Koushik Pal, Chris Wolverton
The discovery of high-dielectric materials is crucial to increasing the efficiency of electronic devices and batteries. Here, we report three previously unexplored materials with v…
Anomalous Reversal of Stability in Mo-containing Oxides: A Difficult Case Exhibiting Sensitivity to DFT+U and Distortion
Tzu-chen Liu, Dale Gaines, Hyungjun Kim +3
Accurate predictions of the properties of transition metal oxides using density functional theory (DFT) calculations are essential for the computational design of energy materials.…
Thermoelectric Alchemy: Designing A Chemical Analog to PbTe with Intrinsic High Band Degeneracy and Low Lattice Thermal Conductivity
Jiangang He, Yi Xia, S. Shahab Naghavi +2
Improving the figure of merit of thermoelectric materials requires simultaneously a high power factor and low thermal conductivity. An effective approach for increasing the po…
Cubine, a superconducting 2-dimensional copper-bismuth nano sheet
Maximilian Amsler, Zhenpeng Yao, Chris Wolverton
We report on the discovery of a 2-dimensional copper-bismuth nano sheet from \textit{ab initio} calculations, which we call cubine. According to our predictions, single layers of c…
Prediction of superconducting iron-bismuth intermetallic compounds at high pressure
Maximilian Amsler, S. Shahab Naghavi, Chris Wolverton
The synthesis of materials in high-pressure experiments has recently attracted increasing attention, especially since the discovery of record breaking superconducting temperatures…
Oxygen Vacancy Formation Energy in Metal Oxides: High Throughput Computational Studies and Machine Learning Predictions
Bianca Baldassarri, Jiangang He, Abhijith Gopakumar +5
The oxygen vacancy formation energy () governs defect dynamics and is a useful metric to perform materials selection for a variety of applications. However, density funct…