MgVPO4F as a one-dimensional Mg-ion conductor for Mg ion battery positive electrode: a first principles calculation

Using first-principles calculation we investigated the structural, electronic and elastic properties of paramagnetic CaFeAs2. Our results indicated that the density of states (DOS) was dominated predominantly by Fe-3[Formula: see text] states at Fermi levels, and stronger hybridization exists between As1 and As1 atoms. Three hole pockets are formed at [Formula: see text] and Z points, and two electronic pockets are formed at A and E points. The Dirac cone-like bands appear near B and D points. For the first time we calculated the elastic properties and found that CaFeAs2 is a mechanically stable and moderately hard material, it has elastic anisotropy and brittleness, which agrees well with the bonding picture and the calculation of Debye temperature ([Formula: see text]).

Download Full-text

Tavorite-FeSO4F as a potential cathode material for Mg ion batteries: a first principles calculation

Physical Chemistry Chemical Physics ◽

10.1039/c4cp03176h ◽

2014 ◽

Vol 16 (42) ◽

pp. 22974-22978 ◽

Cited By ~ 10

Author(s):

Jiandong Wu ◽

Guohua Gao ◽

Guangming Wu ◽

Bo Liu ◽

Huiyu Yang ◽

...

Keyword(s):

Cathode Material ◽

First Principles ◽

First Principles Calculation ◽

First Principles Calculations ◽

Ion Diffusion ◽

Diffusion Properties

The electrochemical and Mg ion diffusion properties of tavorite-Mg0.5FeSO4F were studied by using first principles calculations.

Download Full-text

Search for Spinel Type Cathode Materials of Magnesium Secondary Battery By First-Principles Calculation and the Battery Properties, Crystal and Electronic Structure of Cathode Material

ECS Meeting Abstracts ◽

10.1149/ma2016-02/53/3943 ◽

2016 ◽

Keyword(s):

Electronic Structure ◽

Cathode Material ◽

Cathode Materials ◽

First Principles ◽

First Principles Calculation ◽

Spinel Type ◽

Secondary Battery ◽

Crystal And Electronic Structure

Download Full-text

First-principles calculation of diamagnetic band structure. I. Reduction to a one-dimensional Schrödinger equation

Physical Review B ◽

10.1103/physrevb.23.5185 ◽

1981 ◽

Vol 23 (10) ◽

pp. 5185-5190 ◽

Cited By ~ 35

Author(s):

Gustav M. Obermair ◽

Hans-Joachim Schellnhuber

Keyword(s):

Schrödinger Equation ◽

Band Structure ◽

First Principles ◽

Schrodinger Equation ◽

First Principles Calculation ◽

One Dimensional

Download Full-text

Strain Effect on the Electrochemical Properties of Li2MnO3 Cathode Material: A First Principles Calculation

Key Engineering Materials ◽

10.4028/www.scientific.net/kem.519.147 ◽

2012 ◽

Vol 519 ◽

pp. 147-151 ◽

Cited By ~ 1

Author(s):

Xiao Dong Ren ◽

Jian Jun Liu ◽

Wen Qing Zhang

Keyword(s):

Solid Solution ◽

Cathode Material ◽

First Principles ◽

Metal Layer ◽

First Principles Calculation ◽

Strain Effect ◽

Solution System ◽

Host Layer ◽

Solid Solution System ◽

Two Factors

The strain effect on the properties of Li2MnO3 cathode material is investigated by means of first principles method. The intercalation potential decreases with the strains at the extent of about 0.1V. The strain effect on the intercalation potential is anisotropic with the strain perpendicular to the host layer brings the largest decrease to the potential. Additionally, the tensile paralleling to the host layer can also open up the migrating pathway of lithium in the transition metal layer. The strain effect on the anomalously large charging capacity of Li2MnO3 stabilized LiMO2 (M = Mn, Ni, Co, etc.) solid solution system is also evaluated from the two factors.

Download Full-text

Density Functional Theory Study of the Energy Landscapes for the Channeling of Li in LiFePO4

Solid State Phenomena ◽

10.4028/www.scientific.net/ssp.288.98 ◽

2019 ◽

Vol 288 ◽

pp. 98-103

Author(s):

Batsaikhan Tankhilsaikhan ◽

Semen Gorfman ◽

Naran Tungalag ◽

Norovsambuu Tuvjargal ◽

Jav Davaasambuu ◽

...

Keyword(s):

Density Functional Theory ◽

First Principles ◽

Density Functional ◽

Energy Landscape ◽

First Principles Calculation ◽

Density Functional Theory Study ◽

Energy Landscapes ◽

Functional Theory ◽

One Dimensional ◽

Structure Relaxation

By adopting the first-principles calculation based on density functional theory (DFT), the diffuse pattern and the energy landscape for Li transfer in the LiFePO4 are investigated for the three different directions. The results of relaxed structure are compared with those of the non-relaxed structure and the energy barriers are significantly reduced and the effect of structure relaxation is most obvious for Li displacement along [100] direction. Energy barrier for the Li diffusion along [010] direction is lower than the other two direction in both calculation which indicates that the Li diffusion in LiFePO4 is one dimensional.

Download Full-text

Based on first-principles calculation, study on the synthesis, and performance of Fe–Ni co-doped LiMnPO4/C as cathode material for lithium-ion batteries

Ionics ◽

10.1007/s11581-021-04344-y ◽

2021 ◽

Author(s):

Xiaolong Bi ◽

Longjiao Chang ◽

Shaohua Luo ◽

Shiyuan Cao ◽

Anlu Wei ◽

...

Keyword(s):

Cathode Material ◽

Lithium Ion Batteries ◽

First Principles ◽

Lithium Ion ◽

First Principles Calculation ◽

And Performance ◽

Co Doped

Download Full-text

A high-pressure induced stable phase of Li2MnSiO4 as an effective poly-anion cathode material from simulations

Journal of Materials Chemistry A ◽

10.1039/c9ta03369f ◽

2019 ◽

Vol 7 (27) ◽

pp. 16406-16413 ◽

Cited By ~ 1

Author(s):

Shuo Wang ◽

Junyi Liu ◽

Yu Qie ◽

Sheng Gong ◽

Cunzhi Zhang ◽

...

Keyword(s):

Crystal Structure ◽

High Pressure ◽

Cathode Material ◽

First Principles ◽

High Performance ◽

First Principles Calculation ◽

Stable Phase ◽

Structure Search

A novel poly-anion Li2MnSiO4 material is predicted at high pressure using global crystal structure search combined with first-principles calculation, which shows great potentials as a high-performance cathode.

Download Full-text