Handong Ling
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View article: Machine learning of 27Al NMR electric field gradient tensors for crystalline structures from DFT
Machine learning of 27Al NMR electric field gradient tensors for crystalline structures from DFT Open
NMR crystallography has emerged as a promising technique for the determination and refinement of atomic coordinates in crystal structures. The crystal structure of compounds containing quadrupolar nuclei, such as 27Al, can be improved by d…
View article: Machine learning of 27Al NMR quadrupolar tensors for crystalline structures from DFT
Machine learning of 27Al NMR quadrupolar tensors for crystalline structures from DFT Open
NMR crystallography has emerged as promising technique for the determination and refinement of crystal structures. The crystal structure of compounds containing quadrupolar nuclei, such as 27Al, can be improved by directly comparing solid-…
View article: Materials cartography: A forward-looking perspective on materials representation and devising better maps
Materials cartography: A forward-looking perspective on materials representation and devising better maps Open
Machine learning (ML) is gaining popularity as a tool for materials scientists to accelerate computation, automate data analysis, and predict materials properties. The representation of input material features is critical to the accuracy, …
Theory-Guided Exploration of the Sr<sub>2</sub>Nb<sub>2</sub>O<sub>7</sub> System for Increased Dielectric and Piezoelectric Properties and Synthesis of Vanadium-Alloyed Sr<sub>2</sub>Nb<sub>2</sub>O<sub>7</sub> Open
Ab initio methods provide a powerful tool in the search for novel polar materials. In particular, there has been a surge to identify lead-free piezoelectric materials to replace PbZr0.52Ti0.48O3. This study examines a computational strateg…
Solving inorganic crystal structures from X-ray powder diffraction using a generative first-principles framework Open
X-ray powder diffraction (XRD) is a powerful structure characterization technique, but solving unknown inorganic crystal structures from powder diffraction patterns can often be labor-intensive or speculative. We introduce an Automated XRD…
Solving Inorganic Crystal Structures from X-ray Powder Diffraction Using a Generative First-Principles Framework Open
X-ray powder diffraction (XRD) is a powerful structure characterization technique, but solving unknown inorganic crystal structures from powder diffraction patterns can often be labor-intensive or speculative. We introduce an Automated XRD…
Exploring the Pb<sub>1−</sub><i><sub>x</sub></i>Sr<i><sub>x</sub></i>HfO<sub>3</sub> System and Potential for High Capacitive Energy Storage Density and Efficiency Open
The hafnate perovskites PbHfO 3 (antiferroelectric) and SrHfO 3 (“potential” ferroelectric) are studied as epitaxial thin films on SrTiO 3 (001) substrates with the added opportunity of observing a morphotropic phase boundary (MPB) in the …
Origin of Disorder Tolerance in Piezoelectric Materials and Design of Polar Systems Open
Current high-performing piezoelectric materials are dominated by perovskites that rely on soft optical phonon modes stabilized by disorder near a morphotropic phase boundary and a unique resilience of the polar response to that disorder. T…