83 citations · 221 across the 10 of their papers we have counts for
10 papers
Performance of Tkatchenko-Scheffler Dispersion Method with Updated van der Waals Radii: Importance for Alkali-Containing Systems
Aaron M. Schankler, Ruyi Song, Sampreeti Bhattacharya +5
The Tkatchenko-Scheffler (TS) pairwise method to calculate dispersion interactions is a widely used approach to incorporate missing long-range van der Waals contributions in semilo…
Proton Quantum Effects in HS Electronic Structure: A Multicomponent DFT study via Nuclear-Electronic Orbital Method
Jianhang Xu, Aaron M. Schankler, Yosuke Kanai
We investigate the impact of the quantum effects of protons on the electronic structure of high-pressure HS, a benchmark hydrogen-rich superconductor with a critical temperatur…
Reconfigurable, non-volatile control of optical anisotropy in ReS2 via ferroelectric gating
Mahfujur Rahaman, Seunguk Song, Aaliyah C. Khan +8
Electrically tunable linear dichroism (LD) with non-volatile properties represents a critical yet elusive feature for next-generation integrated photonic elements in practical devi…
Direct spatiotemporal imaging of carriers reveals a long-lived bulk photovoltaic mechanism
Saptam Ganguly, Sebin Varghese, Aaron M. Schankler +6
The bulk photovoltaic effect (BPVE), a manifestation of broken centrosymmetry, has attracted interest as a probe of the symmetry and quantum geometry of materials, and for use in p…
Choosing Tight-Binding Models for Accurate Optoelectronic Responses
Andreas Ghosh, Aaron M. Schankler, Andrew M. Rappe
Tight-binding models provide great insight and are a low-cost alternative to \emph{ab initio} methods for calculation of a material's electronic structure. These models are used to…
Ultrafast Vibrational Control of Hybrid Perovskite Devices Reveals the Influence of the Organic Cation on Electronic Dynamics
Nathaniel. P. Gallop, Dmitry R. Maslennikov, Katelyn P. Goetz +10
Vibrational control (VC) of photochemistry through the optical stimulation of structural dynamics is a nascent concept only recently demonstrated for model molecules in solution. E…
Range-Separated Hybrid Functional Pseudopotentials
Yang Yang, Georgia Prokopiou, Tian Qiu +4
Consistency between the exchange-correlation (xc) functional used during pseudopotential construction and planewave-based electronic structure calculations is important for an accu…
Li iontronics in single-crystalline T-Nb2O5 thin films with vertical ionic transport channels
Hyeon Han, Quentin Jacquet, Zhen Jiang +13
The niobium oxide polymorph T-Nb2O5 has been extensively investigated in its bulk form especially for applications in fast-charging batteries and electrochemical (pseudo)capacitors…
Large Bulk Piezophotovoltaic Effect of Monolayer -MoS
Aaron M. Schankler, Lingyuan Gao, Andrew M. Rappe
The bulk photovoltaic effect in noncentrosymmetric materials is an intriguing physical phenomenon that holds potential for high-efficiency energy harvesting. Here, we study the shi…
Phonon-Assisted Ballistic Current From First Principles Calculations
Zhenbang Dai, Aaron M. Schankler, Lingyuan Gao +2
The bulk photovoltaic effect (BPVE) refers to current generation due to illumination by light in a homogeneous bulk material lacking inversion symmetry. In addition to the intensiv…