Sensitivity of structural and electronic properties of Li-ion battery cathode materials to Hubbard U correction: an efficient first-principle approach

Extensive Benchmarking of DFT+U Calculations for Predicting Band Gaps

(2021) Nicole E. Kirchner-Hall et al.   Applied Sciences-Basel

Quantum ESPRESSO toward the exascale

(2020) Paolo Giannozzi et al.   JOURNAL OF CHEMICAL PHYSICS

Effect of metal composition on the structure of layer-structured cathode materials for Li-ion batteries

(2020) Yongseon Kim   APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING

Analysis of the Phase Stability of LiMO2 Layered Oxides (M = Co, Mn, Ni)

(2020) Mariarosaria Tuccillo et al.   Crystals

Machine learning the Hubbard U parameter in DFT+U using Bayesian optimization

(2020) Maituo Yu et al.   npj Computational Materials

Energetics and cathode voltages of LiMPO4 olivines ( M=Fe , Mn) from extended Hubbard functionals

(2019) Matteo Cococcioni et al.   PHYSICAL REVIEW MATERIALS

Y2O3-decorated LiNi0.8Co0.15Al0.05O2 cathode material with improved electrochemical performance for lithium-ion batteries

(2019) Mohammad Mohsen Loghavi et al.   JOURNAL OF ELECTROANALYTICAL CHEMISTRY

Atomic-scale understanding of non-stoichiometry effects on the electrochemical performance of Ni-rich cathode materials

(2018) Fantai Kong et al.   JOURNAL OF POWER SOURCES

Designing principle for Ni-rich cathode materials with high energy density for practical applications

(2018) Yu Xia et al.   Nano Energy

Effect of cobalt content on the electrochemical properties and structural stability of NCA type cathode materials

(2018) Kamalika Ghatak et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Li(Ni,Co,Al)O2 Cathode Delithiation: A Combination of Topological Analysis, Density Functional Theory, Neutron Diffraction, and Machine Learning Techniques

(2017) Roman A. Eremin et al.   Journal of Physical Chemistry C

Advanced capabilities for materials modelling with Quantum ESPRESSO

(2017) P Giannozzi et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

A first-principles study of the preventive effects of Al and Mg doping on the degradation in LiNi0.8Co0.1Mn0.1O2 cathode materials

(2017) Kyoungmin Min et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The Effect of Cation Disorder on the Average Li Intercalation Voltage of Transition-Metal Oxides

(2016) Aziz Abdellahi et al.   CHEMISTRY OF MATERIALS

A comparative study of structural changes in lithium nickel cobalt manganese oxide as a function of Ni content during delithiation process

(2016) Kyoungmin Min et al.   JOURNAL OF POWER SOURCES

Tuning of Thermal Stability in Layered Li(NixMnyCoz)O2

(2016) Jiaxin Zheng et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Understanding electrochemical potentials of cathode materials in rechargeable batteries

(2016) Chaofeng Liu et al.   Materials Today

Thermodynamic and kinetic studies of LiNi0.5Co0.2Mn0.3O2 as a positive electrode material for Li-ion batteries using first principles

(2016) Mudit Dixit et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Computational understanding of Li-ion batteries

(2016) Alexander Urban et al.   npj Computational Materials

First-principles investigation of the structural characteristics of LiMO2 cathode materials for lithium secondary batteries

(2015) Yongseon Kim   JOURNAL OF MOLECULAR STRUCTURE

van der Waals Interactions in Layered Lithium Cobalt Oxides

(2015) Muratahan Aykol et al.   Journal of Physical Chemistry C

Fundamental degradation mechanisms of layered oxide Li-ion battery cathode materials: Methodology, insights and novel approaches

(2015) R. Hausbrand et al.   Materials Science and Engineering B-Advanced Functional Solid-State Materials

Fundamental degradation mechanisms of layered oxide Li-ion battery cathode materials: Methodology, insights and novel approaches

(2015) R. Hausbrand et al.   Materials Science and Engineering B-Advanced Functional Solid-State Materials

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

(2014) Khang Hoang et al.   Journal of Materials Chemistry A

Effects of cationic substitution on structural defects in layered cathode materials LiNiO2

(2014) Hungru Chen et al.   Journal of Materials Chemistry A

Lithium and sodium battery cathode materials: computational insights into voltage, diffusion and nanostructural properties

(2013) M. Saiful Islam et al.   CHEMICAL SOCIETY REVIEWS

Hubbard-corrected DFT energy functionals: The LDA+U description of correlated systems

(2013) Burak Himmetoglu et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

The Li-Ion Rechargeable Battery: A Perspective

(2013) John B. Goodenough et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Experimental and First-Principles Thermodynamic Study of the Formation and Effects of Vacancies in Layered Lithium Nickel Cobalt Oxides

(2011) Yongseon Kim et al.   CHEMISTRY OF MATERIALS

Charge disproportionation and Jahn-Teller distortion in LiNiO2and NaNiO2: A density functional theory study

(2011) Hungru Chen et al.   PHYSICAL REVIEW B

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

(2009) Paolo Giannozzi et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Changes in the crystal and electronic structure of LiCoO2 and LiNiO2 upon Li intercalation and de-intercalation

(2009) Sonja Laubach et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces

(2008) John P. Perdew et al.   PHYSICAL REVIEW LETTERS