Related papers: First-principles study of structural stability, dy…
Using density-functional theory with ultrasoft pseudopotentials, we previously investigated the structural and electronic properties of the low-pressure (cubic, tetragonal, and monoclinic) phases of ZrO2 and HfO2, in order to elucidate…
Detailed understanding of solid-solid interface structure-function relations is critical for the improvement and wide deployment of all solid-state batteries. The interfaces between lithium phosphorous oxynitride ("LiPON") solid electrolyte…
New electrode materials for alkaline-ion batteries are a timely topic. Among many promising candidates, V2O5 is one of the most interesting cathode materials. While having very high theoretical capacity, in practice, its performance is…
We have synthesized two iron-pnictide/chalcogenide materials, CuFeTe2 and Fe2As, which share crystallographic features with known iron-based superconductors, and carried out high-pressure electrical resistivity measurements on these…
Photothermal (photonic) sintering crystallizes as-deposited amorphous LiCoO2 (LCO) cathodes for solid-state thin-film batteries using millisecond, surface-localized heating. However, process design often relies on 1D models with…
The solid electrolyte interphase (SEI) is regarded as the most complex but the least understood constituent in secondary batteries using liquid and solid electrolytes. The nanostructures of SEIs were recently reported to be equally…
Advances in lithium-metal anodes have inspired interest in discovery of Li-free cathodes, most of which are natively found in their charged state. This is in contrast to today's commercial lithium-ion battery cathodes, which are more stable…
Evolutionary crystal structure prediction searches have been employed to explore the ternary Li-F-H system at 300 GPa. Metastable phases were uncovered within the static lattice approximation, with LiF$_3$H$_2$, LiF$_2$H, Li$_3$F$_4$H,…
LiNiO2 has high energy density but easily reacts with moisture in the atmosphere and deteriorates. We performed qualitative and quantitative evaluations of the degraded phase of LiNiO2 and the influence of the structural change on the…
We report the results of both angle-dispersive x-ray diffraction and x-ray absorption near-edge structure studies in BaWO4 and PbWO4 at pressures of up to 56 GPa and 24 GPa, respectively. BaWO4 is found to undergo a pressure-driven phase…
Lithium titanium oxide Li$_4$Ti$_5$O$_{12}$ (LTO) is an intriguing anode material promising particularly long lived batteries, due to its remarkable phase stability during (dis)charging of the cell. However, its usage is limited by its low…
The search for an alternative high-voltage polyanionic cathode material for Li-ion batteries is vital to improve the energy densities beyond the state-of-the-art, where sulfate frameworks form an important class of high-voltage cathode…
We report on investigations of phonons and lithium diffusion in LiAlO$_2$ based on inelastic neutron scattering (INS) measurements of the phonon density of states (DOS) in {\gamma}-LiAlO$_2$ from 473 K to 1073 K, complemented with ab-initio…
Li ion diffusion is fundamentally a thermally activated ion hopping process. Recently, soft lattice, anharmonic phonon and paddlewheel mechanism have been proposed to potentially benefit the ion transport, while the understanding of…
The strongly correlated material FeSi exhibits several unusual thermal, magnetic, and structural properties under varying pressure-temperature (P-T) conditions. It is a potential thermoelectric alloy and a materials of several geological…
The chemical and magnetic structures of the series of compounds Ca$_{2-x}$La$_x$RuO$_4$ [$x = 0$, $0.05(1)$, $0.07(1)$, $0.12(1)$] have been investigated using neutron diffraction and resonant elastic x-ray scattering. Upon La doping, the…
The octahedral tilting and ferroelectric-like structural transition of LiOsO3 metallic perovskite [Nature Materials 12, 1024 (2013)] was examined using first-principles density-functional theory. In LiOsO3, a-a-a- octahedral titling mode is…
Microstructure properties, phase transitions, and charge ordering in the LuFe2O4 materials have been extensively investigated by means of transmission electron microscopy (TEM). The (001) twins as a common defect frequently appear in the…
The energy landscape of carbon is exceedingly complex, hosting diverse and important metastable phases, including diamond, fullerenes, nanotubes and graphene. Searching for structures, especially those with large unit cells, in this…
Oxygen plays a critical role in strongly correlated transition metal oxides as crystal field effect is one of the key factors that determine the degree of localization of the valence d/f states. Based on the localization, a set of…