- Home
- Search Results
- Page 1 of 1
Search for: All records
-
Total Resources5
- Resource Type
-
0000000005000000
- More
- Availability
-
14
- Author / Contributor
- Filter by Author / Creator
-
-
Kattel, Shyam (5)
-
Lamichhane, Bipin (5)
-
Xu, Fang (2)
-
Bell, Samantha (1)
-
Bertini, Isabella (1)
-
Chen, Jingguang G (1)
-
Ezeakunne, Chidozie (1)
-
Gautam, Bishal (1)
-
Hwang, Sooyeon (1)
-
Lee, Dahee (1)
-
Ma, Lu (1)
-
Mao, Keyou (1)
-
Marinkovic, Nebojsa S (1)
-
Ponce, Arturo (1)
-
Porter, William N (1)
-
Sanchez, Jennifer (1)
-
Strouse, Geoffrey (1)
-
Sutherland, Kevin (1)
-
Tayal, Akhil (1)
-
Yang, Dali (1)
-
- Filter by Editor
-
-
& Spizer, S. M. (0)
-
& . Spizer, S. (0)
-
& Ahn, J. (0)
-
& Bateiha, S. (0)
-
& Bosch, N. (0)
-
& Brennan K. (0)
-
& Brennan, K. (0)
-
& Chen, B. (0)
-
& Chen, Bodong (0)
-
& Drown, S. (0)
-
& Ferretti, F. (0)
-
& Higgins, A. (0)
-
& J. Peters (0)
-
& Kali, Y. (0)
-
& Ruiz-Arias, P.M. (0)
-
& S. Spitzer (0)
-
& Sahin. I. (0)
-
& Spitzer, S. (0)
-
& Spitzer, S.M. (0)
-
(submitted - in Review for IEEE ICASSP-2024) (0)
-
-
Have feedback or suggestions for a way to improve these results?
!
Note: When clicking on a Digital Object Identifier (DOI) number, you will be taken to an external site maintained by the publisher.
Some full text articles may not yet be available without a charge during the embargo (administrative interval).
What is a DOI Number?
Some links on this page may take you to non-federal websites. Their policies may differ from this site.
-
Free, publicly-accessible full text available May 13, 2026
-
Ezeakunne, Chidozie; Lamichhane, Bipin; Kattel, Shyam (, Physical Chemistry Chemical Physics)In this study, we used a combination of density functional theory with Hubbard U correction (DFT+U) and machine learning (ML) to accurately predict the band gaps and lattice parameters of metal oxides: TiO2 (rutile and anatase), cubic ZnO, cubic ZnO2, cubic CeO2, and cubic ZrO2. Our results show that including Up values for oxygen 2p orbitals alongside Ud/f for metal 3d or 4f orbitals significantly enhances the accuracy of these predictions. Through extensive DFT+U calculations, we identify optimal (Up, Ud/f) integer pairs that closely reproduce experimentally measured band gaps and lattice parameters for each oxide: (8 eV, 8 eV) for rutile TiO2; (3 eV, 6 eV) for anatase TiO2; (6 eV, 12 eV) for c-ZnO; (10 eV, 10 eV) for c-ZnO2; (9 eV, 5 eV) for c-ZrO2; and (7 eV, 12 eV) for c-CeO2. Our ML analysis showed that simple supervised ML models can closely reproduce these DFT+U results at a fraction of the computational cost and generalize well to related polymorphs. Our approach builds on existing high-throughput DFT+U frameworks by providing fast pre-DFT estimates of structural properties and band gaps. Since this work does not aim to improve the underlying DFT+U method, the ML model shares its limitations. We also note that the reported values of Up strongly depend on the choice of correlated orbitals, and caution is recommended with a different choice of correlated orbitals.more » « lessFree, publicly-accessible full text available March 6, 2026
-
Yuan, Yong; Lamichhane, Bipin; Porter, William N; Hwang, Sooyeon; Ma, Lu; Yang, Dali; Tayal, Akhil; Marinkovic, Nebojsa S; Kattel, Shyam; Chen, Jingguang G (, Chem Catalysis)Free, publicly-accessible full text available June 1, 2026
-
Sanchez, Jennifer; Lamichhane, Bipin; Sutherland, Kevin; Kattel, Shyam; Xu, Fang (, ACS Applied Materials & Interfaces)Free, publicly-accessible full text available January 22, 2026
-
Bertini, Isabella; Lamichhane, Bipin; Bell, Samantha; Mao, Keyou; Kattel, Shyam; Strouse, Geoffrey (, Chemistry of Materials)
An official website of the United States government
