From Bonding Asymmetry to Anharmonic Rattling in Cu12Sb4S13Tetrahedrites: When Lone-Pair Electrons Are Not So Lonely

Increasing the Thermoelectric Figure of Merit of Tetrahedrites by Co-Doping with Nickel and Zinc

(2015) Xu Lu et al.   CHEMISTRY OF MATERIALS

Local Structure and Dynamics of Lithium Garnet Ionic Conductors: A Model Material Li5La3Ta2O12

(2014) Yuxing Wang et al.   CHEMISTRY OF MATERIALS

Enhanced Thermoelectric Performance of Synthetic Tetrahedrites

(2014) Jaeseok Heo et al.   CHEMISTRY OF MATERIALS

Low-temperature heat capacity and localized vibrational modes in natural and synthetic tetrahedrites

(2014) E. Lara-Curzio et al.   JOURNAL OF APPLIED PHYSICS

Part-crystalline part-liquid state and rattling-like thermal damping in materials with chemical-bond hierarchy

(2014) Wujie Qiu et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Dysnomia, a computer program for maximum-entropy method (MEM) analysis and its performance in the MEM-based pattern fitting

(2013) Koichi Momma et al.   POWDER DIFFRACTION

Insight into lithium distribution in lithium-stuffed garnet oxides through neutron diffraction and atomistic simulation: Li 7-x La 3 Zr 2-x Ta x O 12 (x = 0–2) series

(2013) Yuxing Wang et al.   SOLID STATE IONICS

Improved Atoms-in-Molecule Charge Partitioning Functional for Simultaneously Reproducing the Electrostatic Potential and Chemical States in Periodic and Nonperiodic Materials

(2012) Thomas A. Manz et al.   Journal of Chemical Theory and Computation

High Performance Thermoelectricity in Earth-Abundant Compounds Based on Natural Mineral Tetrahedrites

(2012) Xu Lu et al.   Advanced Energy Materials

VESTA 3for three-dimensional visualization of crystal, volumetric and morphology data

(2011) Koichi Momma et al.   JOURNAL OF APPLIED CRYSTALLOGRAPHY

Multiple-Filled Skutterudites: High Thermoelectric Figure of Merit through Separately Optimizing Electrical and Thermal Transports

(2011) Xun Shi et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Giant anharmonic phonon scattering in PbTe

(2011) O. Delaire et al.   NATURE MATERIALS

Role of Lone-Pair Electrons in Producing Minimum Thermal Conductivity in Nitrogen-Group Chalcogenide Compounds

(2011) Eric J. Skoug et al.   PHYSICAL REVIEW LETTERS

Structure and ionic conductivity in lithium garnets

(2010) Edmund J. Cussen   JOURNAL OF MATERIALS CHEMISTRY

Clathrate guest atoms under pressure

(2009) M. Christensen et al.   JOURNAL OF APPLIED PHYSICS

VESTA: a three-dimensional visualization system for electronic and structural analysis

(2008) Koichi Momma et al.   JOURNAL OF APPLIED CRYSTALLOGRAPHY

Half-full glasses

(2008) Cronin B. Vining   NATURE MATERIALS

Avoided crossing of rattler modes in thermoelectric materials

(2008) Mogens Christensen et al.   NATURE MATERIALS

Resonant bonding in crystalline phase-change materials

(2008) Kostiantyn Shportko et al.   NATURE MATERIALS

Complex thermoelectric materials

(2008) G. Jeffrey Snyder et al.   NATURE MATERIALS