An official website of the United States government
Here’s how you know
Official websites use .gov
A .gov website belongs to an official government organization in the United States.
Secure .gov websites use HTTPS
A lock (
) or https:// means you've safely connected to the .gov website. Share sensitive information only on official, secure websites.
Kamal Choudhary, Kevin F. Garrity, Vinit Sharma, Adam J. Biacchi, Francesca M. Tavazza, Angela R. Hight Walker
In this work, combining high-throughput (HT) density functional perturbation theory and supervised machine learning approaches, we explored the territory of
Kamal Choudhary, Dipendra Jha, Ankit Agrawal, Alok Choudhary, Wei-keng Liao, Francesca M. Tavazza, Carelyn E. Campbell
The availability of huge collections of data from DFT-computations has spurred the interest of materials scientists in applying machine learning techniques to
Kamal Choudhary, Aaron G. Kusne, Francesca M. Tavazza, Jason R. Hattrick-Simpers, Rama K. Vasudevan, Apurva Mehta, Ryan Smith, Lukas Vlcek, Sergei V. Kalinin, Maxim Ziatdinov
The use of advanced data analytics, statistical and machine learning approaches (AI) to materials science has experienced a renaissance, driven by advances in
Francesca M. Tavazza, Marnik Bercx, Dirk Lamoen, Jie Jiang, Ruth Pachter, Kamal Choudhary
Solar energy plays an important role in solving serious environmental problems and meeting the high energy demand. However, the lack of suitable materials
Jaydeep D. Joshi, Heather M. Hill, Sugata Chowdhury, Christos D. Malliakas, Francesca M. Tavazza, Utpal Chatterjee, Angela R. Hight Walker, Patrick M. Vora
2H-TaS2 undergoes a charge density wave (CDW) transition at T_CDW ~ 75 K, however key questions regarding the onset of CDW order remain under debate. In this
Kamal Choudhary, Kevin F. Garrity, Francesca M. Tavazza
We present a novel methodology to identify topologically non-trivial materials based on band inversion induced by spin-orbit coupling (SOC) effect. Specifically
In this work, we developed an automatic convergence procedure for k-points and plane wave cut- off in density functional (DFT) calculations and applied it to
Kamal Choudhary, Adam J. Biacchi, Supriyo Ghosh, Lucas M. Hale, Angela R. Hight Walker, Francesca M. Tavazza
In this work, we present an open access database for surface and vacancy-formation energies using classical force-fields (FFs). These quantities are essential
Kamal Choudhary, Brian L. DeCost, Francesca M. Tavazza
We present a complete set of chemo-structural descriptors to significantly extend the applicability of machine learning (ML) in material screening and mapping
Kamal Choudhary, Kevin F. Garrity, Francesca M. Tavazza
Abstract: In this work, we perform a systematic search for high-efficiency, three-dimensional (3D) and two-dimensional (2D) thermoelectric materials by
Kamal Choudhary, Qin Zhang, Sugata Chowdhury, Nhan V. Nguyen, Zachary T. Trautt, Marcus W. Newrock, Faical Y. Congo, Andrew C. Reid, Francesca M. Tavazza
We perform high-throughput density functional theory (DFT) calculations for optoelectronic properties (electronic bandgap and frequency dependent dielectric
Heather M. Hill, Albert F. Rigosi, Sugata Chowdhury, Yanfei Yang, Nhan V. Nguyen, Francesca M. Tavazza, Randolph E. Elmquist, David B. Newell, Angela R. Hight Walker
Monolayer epitaxial graphene (EG) is a suitable candidate for a variety of electronic applications. One advantage of EG growth on the Si face of SiC is that it
Sean M. Oliver, Ryan Beams, Sergiy Krylyuk, Arunima Singh, Irina Kalish, Alina Bruma, Francesca M. Tavazza, Iris Stone, Stephan J. Stranick, Albert Davydov, Patrick M. Vora
The structural polymorphism in transition metal dichalcogenides (TMDs) provides exciting opportunities for developing advanced electronics. For example, MoTe2
Kamal Choudhary, Irina Kalish, Ryan Beams, Francesca M. Tavazza
In this work, we introduce a simple criterion to identify two-dimensional (2D) materials based on the comparison between experimental lattice constant and
Kamal Choudhary, Faical Y. Congo, Chandler A. Becker, Francesca M. Tavazza
Classical empirical potentials/force-fields (FF) provide atomistic insights into material phenomena through molecular dynamics and Monte Carlo simulations
Ryan Beams, Luiz Gustavo Cancado, Sergiy Krylyuk, Irina Kalish, Berc Kalanyan, Arunima Singh, Kamal Choudhary, Patrick Vora, Francesca M. Tavazza, Albert Davydov, Stephan J. Stranick
We study the crystal symmetry properties of few-layer 1T' MoTe2 using the polarization dependence of the second harmonic generation (SHG) and Raman scattering
Density functional theory simulations of diamond tips indenting Ni surfaces are used to study the early stages of nanoindentation. Numerous complex interactions
Arunima Singh, Kiran Mathew, Joshua Grabriel, Kamal Choudhary, Susan B. Sinnott, Albert Davydov, Francesca M. Tavazza, Richard G. Hennig
A Materials Project based open-source python tool, MPInterfaces, has been developed to automate the high throughput computational screening and study of
Zachary T. Trautt, Chandler A. Becker, Francesca M. Tavazza
The Materials Genome Initiative seeks to significantly decrease the cost and time of development and integration of new materials. Within the domain of
Arunima Singh, Albert Davydov, Kiran Mathew, Richard G. Hennig, Francesca M. Tavazza
Several 2D materials have been synthesized experimentally, but many theoretically predicted 2D materials are yet to be synthesized. Here, we will review a
Arunima Singh, Francesca M. Tavazza, Albert Davydov, Richard G. Hennig
Sapphire (α-Al2O3) is a common substrate for the growth of single- to few-layer MoS2 films, and as a high-κ dielectric gate oxide for 2D-MoS2 based transistors