4.8 Article

Evaluation of battery positive-electrode performance with simultaneous ab-initio calculations of both electronic and ionic conductivities

Related references

Note: Only part of the references are listed.
Article Materials Science, Multidisciplinary

Low-temperature acanthite-like phase of Cu2S: Electronic and transport properties

Ho Ngoc Nam et al.

Summary: This study systematically investigated the electronic structure, intrinsic defect formation, and transport properties of Cu2S using first-principles calculations. The results confirmed previous experimental reports on the indirect band-gap nature of Cu2S, revealing a preferred formation of Cu vacancies as defects. The transport properties of Cu2S system were successfully reproduced using an electron-phonon scattering method, emphasizing the importance of relaxation time prediction in conductivity estimation.

PHYSICAL REVIEW B (2022)

Article Nanoscience & Nanotechnology

Tuning the Schottky Barrier Height at the Interfaces of Metals and Mixed Conductors

Kazunori Nishio et al.

Summary: Inserting an insulating layer can significantly decrease the interfacial resistance at the interface between metal and mixed conductor. Tuning the electronic energy band alignment by interfacial engineering is applicable to the design of high-performance solid-state lithium batteries.

ACS APPLIED MATERIALS & INTERFACES (2021)

Article Nanoscience & Nanotechnology

Operando Monitoring the Insulator-Metal Transition of LiCoO2

Eibar Flores et al.

Summary: In this study, the insulator-metal transition of LiCoO2 was investigated using operando Raman spectroscopy, DFT calculations, and a sample volume model. It was found that LCO follows a two-phase transition route at low cycling rates, but a solid-solution transition route is favored at higher rates, explaining its competitive rate capabilities. The research provides unique insights into fundamental processes governing the performance of state-of-the-art cathode materials for Li-ion batteries.

ACS APPLIED MATERIALS & INTERFACES (2021)

Article Electrochemistry

Correlating Cation Mixing with Li Kinetics: Electrochemical and Li Diffusion Measurements on Li-Deficient LiNiO2 and Li-Excess LiNi0.5Mn0.5O2

Nutthaphon Phattharasupakun et al.

Summary: The study found that the amount of Ni in the Li layer significantly affects the diffusion coefficient of Li in Li-deficient LNO materials, with higher Ni content leading to poorer kinetic properties.

JOURNAL OF THE ELECTROCHEMICAL SOCIETY (2021)

Article Multidisciplinary Sciences

Operando optical tracking of single-particle ion dynamics in batteries

Alice J. Merryweather et al.

Summary: The key to advancing lithium-ion battery technology, especially fast charging, lies in understanding dynamic processes in functioning materials under realistic conditions in real time. A laboratory-based optical interferometric scattering microscope was introduced to study nanoscopic lithium-ion dynamics in battery materials, allowing for high-throughput material screening. This methodology was applied to study various processes in battery materials, providing insights into battery degradation mechanisms.

NATURE (2021)

Article Chemistry, Physical

Why is the O3 to O1 phase transition hindered in LiNiO2 on full delithiation?

Naohiro Ikeda et al.

Summary: This study revealed the origin of deterioration in stoichiometric LiNiO2, where Ni ions migrate to tetrahedral sites in Li layers during continuous cycles, leading to the loss of reversible capacities in the high voltage region.

JOURNAL OF MATERIALS CHEMISTRY A (2021)

Article Chemistry, Physical

Tracer diffusion coefficients of Li+ ions in c-axis oriented LixCoO2 thin films measured by secondary ion mass spectrometry

Gen Hasegawa et al.

Summary: The study focused on the tracer diffusion coefficient of lithium ions in LiCoO2 thin film, where D* values varied depending on compositions, and decreased steeply approaching x = 1.0. Our method showed good agreement with electrochemically determined diffusion coefficients, indicating c-axis diffusion occurs through additional diffusion channels.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2021)

Article Physics, Condensed Matter

Wannier90 as a community code: new features and applications

Giovanni Pizzi et al.

JOURNAL OF PHYSICS-CONDENSED MATTER (2020)

Article Chemistry, Multidisciplinary

Modeling the Metal-Insulator Phase Transition in LixCoO2 for Energy and Information Storage

Neel Nadkarni et al.

ADVANCED FUNCTIONAL MATERIALS (2019)

Article Chemistry, Physical

Predicting accurate cathode properties of layered oxide materials using the SCAN meta-GGA density functional

Arup Chakraborty et al.

NPJ COMPUTATIONAL MATERIALS (2018)

Article Chemistry, Physical

Structural and optoelectrical properties of nanostructured LiNiO2 thin films grown by spray pyrolysis technique

M. S. El-Bana et al.

JOURNAL OF ALLOYS AND COMPOUNDS (2017)

Article Physics, Multidisciplinary

Electron-phonon interactions from first principles

Feliciano Giustino

REVIEWS OF MODERN PHYSICS (2017)

Article Chemistry, Physical

Structural Stability of LiNiO2 Cycled above 4.2 V

Chong S. Yoon et al.

ACS ENERGY LETTERS (2017)

Article Computer Science, Interdisciplinary Applications

BOLTZWANN: A code for the evaluation of thermoelectric and electronic transport properties with a maximally-localized Wannier functions basis

Giovanni Pizzi et al.

COMPUTER PHYSICS COMMUNICATIONS (2014)

Article Chemistry, Physical

The nature of the nonmetal-metal transition in LixCoO2 oxide

A. Milewska et al.

SOLID STATE IONICS (2014)

Article Chemistry, Physical

Defect chemistry in layered transition-metal oxides from screened hybrid density functional calculations

Khang Hoang et al.

JOURNAL OF MATERIALS CHEMISTRY A (2014)

Article Materials Science, Multidisciplinary

Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis

Shyue Ping Ong et al.

COMPUTATIONAL MATERIALS SCIENCE (2013)

Article Chemistry, Physical

Defect Chemistry in Layered LiMO2 (M = Co, Ni, Mn, and Li1/3Mn2/3) by First-Principles Calculations

Yukinori Koyama et al.

CHEMISTRY OF MATERIALS (2012)

Review Chemistry, Physical

Challenges for Rechargeable Li Batteries

John B. Goodenough et al.

CHEMISTRY OF MATERIALS (2010)

Article Materials Science, Multidisciplinary

Electronic structure of LiCoO2 thin films: A combined photoemission spectroscopy and density functional theory study

David Ensling et al.

PHYSICAL REVIEW B (2010)

Article Physics, Multidisciplinary

Li Diffusion in LixCoO2 Probed by Muon-Spin Spectroscopy

Jun Sugiyama et al.

PHYSICAL REVIEW LETTERS (2009)

Article Chemistry, Physical

Li-ion diffusion in highly (003) oriented LiCoO2 thin film cathode prepared by pulsed laser deposition

S. B. Tang et al.

JOURNAL OF ALLOYS AND COMPOUNDS (2008)

Article Materials Science, Multidisciplinary

Structure and optical absorption of combustion-synthesized nanocrystalline LiCoO2

Paromita Ghosh et al.

JOURNAL OF MATERIALS RESEARCH (2007)

Article Chemistry, Physical

Li diffusion in LiCoO2 thin films prepared by pulsed laser deposition

Hui Xia et al.

JOURNAL OF POWER SOURCES (2006)

Article Chemistry, Physical

7Li NMR study on Li+ ionic diffusion and phase transition in LixCoO2

Koichi Nakamura et al.

SOLID STATE IONICS (2006)

Article Physics, Condensed Matter

Mott-type hopping conduction in the ordered and disordered phases of LiCoO2

K Kushida et al.

SOLID STATE COMMUNICATIONS (2004)

Article Chemistry, Physical

A first-order Mott transition in LixCoO2

CA Marianetti et al.

NATURE MATERIALS (2004)

Article Chemistry, Physical

Electronically conductive phospho-olivines as lithium storage electrodes

SY Chung et al.

NATURE MATERIALS (2002)

Article Chemistry, Physical

Structural, electrical and electrochemical properties of LiNiO2

J Molenda et al.

SOLID STATE IONICS (2002)

Article Materials Science, Multidisciplinary

First-principles investigation of the cooperative Jahn-Teller effect for octahedrally coordinated transition-metal ions

CA Marianetti et al.

PHYSICAL REVIEW B (2001)

Article Chemistry, Analytical

Photoelectrochemical behavior of LiCoO2 membrane electrode

JM Rosolen et al.

JOURNAL OF ELECTROANALYTICAL CHEMISTRY (2001)

Article Electrochemistry

Lithium diffusion in layered LixCoO2

A Van der Ven et al.

ELECTROCHEMICAL AND SOLID STATE LETTERS (2000)