Publications

Displaying 1 - 25 of 48

High-throughput Density Functional Perturbation Theory and Machine Learning Predictions of Infrared, Piezoelectric and Dielectric Responses

May 27, 2020

Author(s)

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

Computational Search for Magnetic and Non-magnetic 2D Topological Materials using Unified Spin-orbit Spillage Screening

May 7, 2020

Author(s)

Kamal Choudhary, Kevin F. Garrity, Jie Jiang, Ruth Pachter, Francesca M. Tavazza

Two-dimensional topological materials (TMs) have a variety of properties that make them attractive for applications including spintronics and quantum

Enhancing Materials Property Prediction by Leveraging Computational and Experimental Data using Deep Transfer Learning

November 22, 2019

Author(s)

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

Materials Science in the AI age: high-throughput library generation, machine learning and a pathway from correlations to the underpinning physics

July 22, 2019

Author(s)

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

Accelerated Discovery of Efficient Solar Cell Materials Using Quantum and Machine-Learning Methods

July 17, 2019

Author(s)

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

Short-Range Charge Density Wave Order in TaS2

June 25, 2019

Author(s)

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

High-throughput Discovery of Topologically Non-trivial Materials using Spin-orbit Spillage

June 12, 2019

Author(s)

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

Phonon origin and lattice evolution in charge density wave states

May 20, 2019

Author(s)

Heather M. Hill, Sugata Chowdhury, Jeffrey R. Simpson, Albert F. Rigosi, David B. Newell, Helmuth Berger, Francesca M. Tavazza, Angela R. Hight Walker

Convergence and machine learning predictions of Monkhorst-Pack k-points and plane-wave cut-off in high-throughput DFT calculations

April 15, 2019

Author(s)

Kamal Choudhary, Francesca M. Tavazza

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

High-throughput assessment of vacancy formation and surface energies of materials using classical force-fields

September 7, 2018

Author(s)

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

Machine learning with force-field-inspired descriptors for materials: Fast screening and mapping energy landscape

August 3, 2018

Author(s)

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

Elastic properties of bulk and low-dimensional materials using Van der Waals density functional

July 12, 2018

Author(s)

Kamal Choudhary, Gowoon Cheon, Evan Reed, Francesca M. Tavazza

In this work, we present a high-throughput first-principles study of elastic properties of bulk and monolayer materials mainly using the vdW-DF-optB88

Data-driven Discovery of 3D and 2D Thermoelectric Materials

June 26, 2018

Author(s)

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

Computational screening of high-performance optoelectronic materials using OptB88vdW and TB-mBJ formalisms

May 8, 2018

Author(s)

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

Probing the dielectric response of the interfacial buffer layer in epitaxial graphene via optical spectroscopy

November 28, 2017

Author(s)

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

The structural phases and vibrational properties of Mo1−xWxTe2 alloys

September 1, 2017

Author(s)

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

High-throughput Identification and Characterization of Two-dimensional Materials using Density functional theory

July 12, 2017

Author(s)

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

Evaluation and comparison of classical interatomic potentials through a user-friendly interactive web-interface

January 31, 2017

Author(s)

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

Identification of the Crystal Symmetry in 1T′ MoTe2 with Polarization-Resolved Second Harmonic Generation and Raman Scattering

October 13, 2016

Author(s)

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

Atom Probe Tomography Analysis of Ag Doping in 2D Layered Material (PbSe)5(Bi2Se3)3

September 7, 2016

Author(s)

Arunima Singh, Albert Davydov, Francesca M. Tavazza, Lincoln J. Lauhon, Xiaochen Ren, Mercouri G. Kanatzidis, Lei Fang

Impurity doping in two-dimensional (2D) materials can provide a route to tuning electronic properties, so it is important to be able to determine the

DFT investigation of early stages of nanoindentation of Ni

June 23, 2016

Author(s)

Francesca M. Tavazza, Lyle E. Levine

Density functional theory simulations of diamond tips indenting Ni surfaces are used to study the early stages of nanoindentation. Numerous complex interactions

MPInterfaces: A Materials Project based Python Tool for a High Throughput Computational Screening of Interfacial Systems

May 31, 2016

Author(s)

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

Facilitating the selection and creation of accurate interatomic potentials with robust tools and characterization

September 18, 2015

Author(s)

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

High Throughput Screening of Substrates for Synthesis and Functionalization of 2D Materials

August 26, 2015

Author(s)

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

Sapphire as an ideal substrate and a dielectric layer for n-layer MoS2 thin films

August 5, 2015

Author(s)

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

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