Influence of lattice dynamics on lithium-ion conductivity: A first-principles study

Understanding Ionic Diffusion through SEI Components for Lithium-Ion and Sodium-Ion Batteries: Insights from First-Principles Calculations

(2018) Fernando A. Soto et al.   CHEMISTRY OF MATERIALS

Native Defects in Li10GeP2S12 and Their Effect on Lithium Diffusion

(2018) Kyungbae Oh et al.   CHEMISTRY OF MATERIALS

Tuning mobility and stability of lithium ion conductors based on lattice dynamics

(2018) Sokseiha Muy et al.   Energy & Environmental Science

High-Pressure Phase Diagram and Superionicity of Alkaline Earth Metal Difluorides

(2018) Claudio Cazorla et al.   Journal of Physical Chemistry C

Ab initio molecular dynamics study of 1-D superionic conduction and phase transition in β-eucryptite

(2018) Baltej Singh et al.   Journal of Materials Chemistry A

Statistical variances of diffusional properties from ab initio molecular dynamics simulations

(2018) Xingfeng He et al.   npj Computational Materials

Modeling lithium-ion solid-state electrolytes with a pinball model

(2018) Leonid Kahle et al.   PHYSICAL REVIEW MATERIALS

Lithium Conductivity and Meyer-Neldel Rule in Li3PO4–Li3VO4–Li4GeO4 Lithium Superionic Conductors

(2018) Sokseiha Muy et al.   CHEMISTRY OF MATERIALS

Room-temperature mechanocaloric effects in lithium-based superionic materials

(2018) Arun K. Sagotra et al.   Nature Communications

Comparing the Descriptors for Investigating the Influence of Lattice Dynamics on Ionic Transport Using the Superionic Conductor Na3PS4–xSex

(2018) Thorben Krauskopf et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Phase Stability of Dynamically Disordered Solids from First Principles

(2018) Johan Klarbring et al.   PHYSICAL REVIEW LETTERS

Lithium Diffusion Mechanisms in β-LiMO2 (M = Al, Ga): A Combined Experimental and Theoretical Study

(2017) Mazharul M. Islam et al.   Journal of Physical Chemistry C

Influence of Lattice Polarizability on the Ionic Conductivity in the Lithium Superionic Argyrodites Li6PS5X (X = Cl, Br, I)

(2017) Marvin A. Kraft et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Li-rich antiperovskite superionic conductors based on cluster ions

(2017) Hong Fang et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Simulation and understanding of atomic and molecular quantum crystals

(2017) Claudio Cazorla et al.   REVIEWS OF MODERN PHYSICS

Giant barocaloric effects over a wide temperature range in superionic conductor AgI

(2017) Araceli Aznar et al.   Nature Communications

Origin of fast ion diffusion in super-ionic conductors

(2017) Xingfeng He et al.   Nature Communications

Mechanocaloric effects in superionic thin films from atomistic simulations

(2017) Arun K. Sagotra et al.   Nature Communications

Multiple structural transitions driven by spin-phonon couplings in a perovskite oxide

(2017) Claudio Cazorla et al.   Science Advances

Fundamentals and Catalytic Applications of CeO2-Based Materials

(2016) Tiziano Montini et al.   CHEMICAL REVIEWS

Giant Mechanocaloric Effects in Fluorite-Structured Superionic Materials

(2016) Claudio Cazorla et al.   NANO LETTERS

Design and synthesis of the superionic conductor Na10SnP2S12

(2016) William D. Richards et al.   Nature Communications

First-Principles Analysis of Defect Thermodynamics and Ion Transport in Inorganic SEI Compounds: LiF and NaF

(2015) Handan Yildirim et al.   ACS Applied Materials & Interfaces

Inorganic Solid-State Electrolytes for Lithium Batteries: Mechanisms and Properties Governing Ion Conduction

(2015) John Christopher Bachman et al.   CHEMICAL REVIEWS

Design principles for solid-state lithium superionic conductors

(2015) Yan Wang et al.   NATURE MATERIALS

Defect chemistry and lithium transport in Li3OCl anti-perovskite superionic conductors

(2015) Ziheng Lu et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Anharmonicity and phase stability of antiperovskiteLi3OCl

(2015) Min-Hua Chen et al.   PHYSICAL REVIEW B

General method to predict voltage-dependent ionic conduction in a solid electrolyte coating on electrodes

(2015) Jie Pan et al.   PHYSICAL REVIEW B

Electrostatic engineering of strained ferroelectric perovskites from first principles

(2015) Claudio Cazorla et al.   PHYSICAL REVIEW B

Edge dislocation slows down oxide ion diffusion in doped CeO2 by segregation of charged defects

(2015) Lixin Sun et al.   Nature Communications

Insights into the phase diagram of bismuth ferrite from quasiharmonic free-energy calculations

(2014) Claudio Cazorla et al.   PHYSICAL REVIEW B

Ab initiodesign of charge-mismatched ferroelectric superlattices

(2014) Claudio Cazorla et al.   PHYSICAL REVIEW B

Superionicity and Polymorphism in Calcium Fluoride at High Pressure

(2014) Claudio Cazorla et al.   PHYSICAL REVIEW LETTERS

Phonons, lithium diffusion and thermodynamics of LiMPO4 (M = Mn, Fe)

(2014) Prabhatasree Goel et al.   Journal of Materials Chemistry A

Lithium Ion Battery Graphite Solid Electrolyte Interphase Revealed by Microscopy and Spectroscopy

(2013) Mengyun Nie et al.   Journal of Physical Chemistry C

Ab initiostudy of the stabilities of and mechanism of superionic transport in lithium-rich antiperovskites

(2013) Yi Zhang et al.   PHYSICAL REVIEW B

First-Principles Theory of Anharmonicity and the Inverse Isotope Effect in Superconducting Palladium-Hydride Compounds

(2013) Ion Errea et al.   PHYSICAL REVIEW LETTERS

Superionic Conductivity in Lithium-Rich Anti-Perovskites

(2012) Yusheng Zhao et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

High ChalcociteCu2S: A Solid-Liquid Hybrid Phase

(2012) Lin-Wang Wang   PHYSICAL REVIEW LETTERS

First Principles Study of the Li10GeP2S12 Lithium Super Ionic Conductor Material

(2011) Yifei Mo et al.   CHEMISTRY OF MATERIALS

Li Ion Diffusion Mechanisms in LiFePO4: An ab Initio Molecular Dynamics Study

(2011) Jianjun Yang et al.   JOURNAL OF PHYSICAL CHEMISTRY A

A lithium superionic conductor

(2011) Noriaki Kamaya et al.   NATURE MATERIALS

Lattice dynamics of anharmonic solids from first principles

(2011) O. Hellman et al.   PHYSICAL REVIEW B

Li+ ion conductivity and diffusion mechanism in α-Li3N and β-Li3N

(2010) Wen Li et al.   Energy & Environmental Science

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

PHON: A program to calculate phonons using the small displacement method

(2009) Dario Alfè   COMPUTER PHYSICS COMMUNICATIONS

Entropy Driven Stabilization of Energetically Unstable Crystal Structures Explained from First Principles Theory

(2008) P. Souvatzis et al.   PHYSICAL REVIEW LETTERS