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Density Functional Theory and Deep-learning to Accelerate Data Analytics in Scanning Tunneling Microscopy
Kamal Choudhary, Kevin F. Garrity, Charles Camp +4
We introduce the first systematic database of scanning tunneling microscope (STM) images obtained using density functional theory (DFT) for two-dimensional (2D) materials, calculat…
Distinct magneto-Raman signatures of spin-flip phase transitions in CrI3
Amber McCreary, Thuc T. Mai, Franz G. Utermohlen +16
The discovery of 2-dimensional (2D) materials, such as CrI3, that retain magnetic ordering at monolayer thickness has resulted in a surge of research in 2D magnetism from both pure…
High-throughput Density Functional Perturbation Theory and Machine Learning Predictions of Infrared, Piezoelectric and Dielectric Responses
Kamal Choudhary, Kevin F. Garrity, Vinit Sharma +3
Many technological applications depend on the response of materials to electric fields, but available databases of such responses are limited. Here, we explore the infrared, piezoe…
Data-driven Discovery of 3D and 2D Thermoelectric Materials
Kamal Choudhary, Kevin Garrity, Francesca Tavazza
In this work, we first perform a systematic search for high-efficiency three-dimensional (3D) and two-dimensional (2D) thermoelectric materials by combining semiclassical transport…