454 citations · 2.5k across the 16 of their papers we have counts for
15 papers · 1 filter
Kinetic Monte Carlo Simulations of Sodium Ion Transport in NaSICON Electrodes
Ziliang Wang, Tara P. Mishra, Weihang Xie +4
The development of high-performance sodium (Na) ion batteries requires improved electrode materials. The energy and power densities of Na superionic conductor (NaSICON) electrode m…
Chemical Synthesis and Materials Discovery
Anthony K. Cheetham, Ram Seshadri, Fred Wudl
Functional materials impact every area of our lives ranging from electronic and computing devices to transportation and health. In this Perspective, we examine the relationship bet…
Stacking Faults Assist Lithium-Ion Conduction in a Halide-Based Superionic Conductor
Elias Sebti, Hayden A. Evans, Hengning Chen +11
In the pursuit of urgently-needed, energy dense solid-state batteries for electric vehicle and portable electronics applications, halide solid electrolytes offer a promising path f…
Phase Stability and Sodium-Vacancy Orderings in a NaSICON Electrode
Ziliang Wang, Sunkyu Park, Zeyu Deng +7
We elucidate the thermodynamics of sodium (Na) intercalation into the sodium super-ionic conductor (NaSICON)-type electrode, NaV(PO), for promising Na-ion batteries…
Interplay between Defects, Disorder and Flexibility in Metal-Organic Frameworks
Thomas D. Bennett, Anthony K. Cheetham, Alain H. Fuchs +1
Metal-organic frameworks are a novel family of chemically diverse materials, which are of interest across engineering, physics, chemistry, biology, and medicine-based disciplines.…
Microscopic origin of entropy-driven polymorphism in hybrid organic-inorganic perovskite materials
Keith T. Butler, Gregor Kieslich, Katrine Svane +2
Entropy is a critical, but often overlooked, factor in determining the relative stabilities of crystal phases. The importance of entropy is most pronounced in softer materials, whe…
Exploring the properties of lead-free hybrid double perovskites using a combined computational-experimental approach
Zeyu Deng, Fengxia Wei, Shijing Sun +3
Density functional theory screening of the hybrid double perovskites (MA)2BIBiX6 (BI=K,Cu,Ag,Tl; X=Cl,Br,I) shows that systems with band gaps similar to those of the MAPbX3 lead co…
The Synthesis, Structure and Electronic Properties of a Lead-Free Hybrid Inorganic-Organic Double Perovskite (MA)2KBiCl6 (MA = methylammonium)
Fengxia Wei, Zeyu Deng, Shijing Sun +6
In a search for Lead-free materials that could be used as alternatives to the hybrid perovskites,(MA)PbX3, in photovoltaic applications, we have discovered a hybrid double perovski…
Synthesis, Crystal Structure and Properties of a Perovskite-Related Bismuth Phase, (NH4)3Bi2I9
Shijing Sun, Satoshi Tominaka, Jung-Hoon Lee +3
Organic-inorganic halide perovskites, especially methylammonium lead halide, have recently led to a remarkable breakthrough in photovoltaic devices. However, due to the environment…
Perfect and Stable Hybrid Glasses from Strong and Fragile Metal-Organic Framework Liquids
T. D. Bennett, Jin-Chong Tan, Y. Z. Yue +8
Hybrid glasses connect emerging fields of metal-organic frameworks (MOFs) with the glass-formation, amorphization, and melting processes of these structurally diverse and chemicall…
Coupling of the Local Defect and Magnetic Structure of Wustite, Fe1-xO
Paul J. Saines, Matthew G. Tucker, David A. Keen +2
The local nuclear and magnetic structure of wustite, Fe1-xO, and the coupling between them, has been examined using reverse Monte Carlo refinements of variable-temperature neutron…
Structure and properties of an amorphous metal--organic framework
Thomas D. Bennett, Andrew L. Goodwin, Martin T. Dove +7
We show that ZIF-4, a metal-organic framework (MOF) with a zeolitic structure, undergoes a crystal--amorphous transition on heating to 300 C. The amorphous form, which we t…
The role of static disorder in negative thermal expansion in ReO3
Efrain E. Rodriguez, Anna Llobet, Thomas Proffen +4
Time-of-flight neutron powder diffraction and specific heat measurements were used to study the nature of thermal expansion in rhenium trioxide, an electrically conducting oxide wi…
Local structural origins of the distinct electronic properties of Nb-substituted SrTiO and BaTi
Katharine Page, Taras Kolodiazhnyi, Thomas Proffen +2
Near or less than 10% Nb substitution on the Ti site in perovskite SrTiO results in metallic behavior, in contrast to what is seen in BaTiO. Given the nearly identical stru…
Charge Ordering and Phase Competition in the Layered Perovskite Lasr2mn2o7
D. N Argyriou, H. N. Bordallo1, B. J. Campbell +6
Charge-lattice fluctuations are observed in the layered perovskite manganite LaSr2Mn2O7 by Raman spectroscopy as high as 340 K and with decreasing temperature they become static an…