*=Equal contribution
A. Yoon, X. Zhang, A. Schleife, and J. Zuo, The Reduction and Surface Reconstruction of Rutile Nanocrystals Observed In-Situ, submitted.
X. Zhang, S. Mishra, E. R. Margine, and E. Kioupakis “Cubic BeB2: A metastable 𝑝-type conductive material from first principles”, submitted, arXiv:2506.00769 [Link]
X. Zhang and E. Kioupakis. “Ab initio thermal conductivity of Ge𝑥Sn1–𝑥O2 alloys.”, Phys. Rev. Materials 9, 064603 (2025) [Link]
A. Wang, K. Bushick, N. Pant, W. Lee, X. Zhang, J. Leveillee, F. Giustino, S. Poncé, and E. Kioupakis "Electron mobility of SnO2 from first principles", Appl. Phys. Lett. 124, 172103 (2024) [Link]
X. Zhang and E. Kioupakis, “Electronic, direct optical, and phonon-assisted optical properties of 4H Si from first principles”, AIP Adv. 14 (3): 035149. (2024) [link]
H. Lee, S. Poncé, K. Bushick, S. Hajinazar, J. Lafuente-Bartolome, J. Leveillee, C. Lian, F. Macheda, H. Paudyal, W. H. Sio, M. Zacharias, X. Zhang, N. Bonini, E. Kioupakis, E. R. Margine and F. Giustino, “Electron-phonon physics from first principles using the EPW code”, npj Comput. Mater. 9, 156 (2023). [link]
X. Zhang and A. Schleife,“Effect of dynamical electronic screening on the electron-hole Coulomb interaction in the Bethe-Salpeter approach”, Phys. Rev. B 107, 235205, (2023). [link]
X. Zhang and E. Kioupakis, “Indirect optical absorption of SiC polytypes from first principles”, Phys. Rev. B 107, 115207, (2023). [link]
J. Leveillee, X. Zhang, E. Kioupakis, and F. Giustino, “Ab initio calculation of carrier mobility in semiconductors including ionized-impurity scattering”, Phys. Rev. B 107, 125207, (2023). [link]
X. Zhang, G. Shi, J. A. Leveillee, F. Giustino and E. Kioupakis,“Ab initio theory of free-carrier absorption in semiconductors”, Phys. Rev. B 106, 205203, (2022) [link]
E. Kioupakis, S. Chae, K. Bushick, N. Pant, X. Zhang and W. Lee, “Theoretical characterization and computational discovery of ultra-wide-band-gap semiconductors with predictive atomistic calculations”, J. Mater. Res. 36, 4616-4637, (2021). [link]
X. Zhang, S. Achilles, J. Winkelmann, R. Haas, A. Schleife, E. Di Napoli,“Solving the Bethe-Salpeter equation on massively parallel architectures”, Comput. Phys. Commun. 267, 108081, (2021). [link]
A. Bhutani*, X. Zhang*, P. Behera, R. Thiruvengadam, S. E. Murray, A. Schleife and D. P. Shoemaker, “New Family of Anisotropic Zinc-Based Semiconductors in a Shallow Energy Landscape.” Chem. Mater. 32.1, 326-332, (2019). [link]
K. Kang*, A. Kononov*, C. W. Lee*, J. A. Leveillee*, E. P. Shapera*, X. Zhang* and A. Schleife, “Pushing the frontiers of modeling excited electronic states and dynamics to accelerate materials engineering and design.” Comput. Mater. Sci., 160, 207-216 (2019). [link]
X. Zhang, and A. Schleife, “Nonequilibrium BN-ZnO: Optical properties and excitonic effects from first principles.” Phys. Rev. B 97.12, 125201, (2018). [link]
X. Zhang, et al., "Computational Curriculum for MatSE Undergraduates and the Influence on Senior Classes" Paper presented at 2018 ASEE Annual Conference & Exposition, Salt Lake City, Utah. (2018) [link]
R. D. McAuliffe, C. A. Miller, X. Zhang, B. S. Hulbert, A. Huq, C. dela Cruz, A. Schleife, and D. P. Shoemaker. “Structural, Electronic, and Optical Properties of K2Sn3O7 with an Offset Hollandite Structure.” Inorg. Chem. 56.5, 2914-2918, (2017). [link]
A. Schleife, X. Zhang, Q. Li, P. Erhart, and D. Åberg. “Excitons in scintillator materials: Optical properties and electron-energy loss spectra of NaI, LaBr3, BaI2, and SrI2.” J. Mater. Res. 32.1, 56-63. (2017). [link]
"Ab Initio Investigation of Thermal Conductivity of GexSn(1-x)O2", MRS Spring, Seattle, WA, 2025
“Theoretical investigation of indirect optical processes in metals and plasmonic ceramics”, APS March Meeting, Minneapolis, MN, 2024
Virtual invited seminar: “First-principles characterization of phonon-assisted optical processes in indirect semiconductors and metals”, The University of Chicago, IL, 2023
Invited: “Phonon-assisted linear and non-linear optical processes from first principles”, APS March Meeting, Las, Vegas, NV, 2023
“Quantifying the Influence of Free Carriers and Crystal Polytypes on Silicon PV with Theoretical Characterization”, MRS Spring Meeting, Honolulu, HI, 2022
“Free-carrier absorption of doped silicon from first principles”, APS March Meeting, Chicago, IL, 2022
“First-principles simulations of phonon-assisted indirect optical properties of common SiC polytypes”, APS March Meeting, Virtual, 2021
“Dynamical electronic screening and exciton binding in the Bethe-Salpeter approach”, APS March Meeting 2019, Boston, MA, 2019
“Solving the Bethe-Salpeter eigenvalue problem on thousands of cores”, the 9th JLESC workshop, Knoxville, TN, 2019
“Near-edge absorption of HfO2: Effect of excitons”, XXX IUPAP CCP, Davis, CA, 2018
“Computational Curriculum for MatSE Undergraduates and the Influence on Senior Classes”, ASEE annual Conference & Exposition, Salt Lake City, UT, 2018
“Optical properties of layered non-equilibrium ZnO from first principles”, APS March Meeting, Los Angels, CA, 2018
“Surface coverage and metallicity of ZnO surface from first-principles calculations”, APS March Meeting, New Orleans, LA, 2017
“The optical spectrum of LaAlO3: Quasiparticle energies and the effect of lattice screening”, APS March Meeting, Baltimore, MD, 2016
“First principles study of Boron-Nitride phase ZnO”, APS March Meeting, San Antonio, TX, 2015