On the origin of non-monotonic variation of the lattice parameters of LiNi1/3Co1/3Mn1/3O2 with lithiation/delithiation: a first-principles study

2020 ◽  
Vol 8 (27) ◽  
pp. 13832-13841
Author(s):  
Liang-Yin Kuo ◽  
Olivier Guillon ◽  
Payam Kaghazchi
Keyword(s):  
Dft Calculations ◽  
First Principles ◽  
Lattice Parameters ◽  
Coulomb Energy ◽  
First Principles Study

The non-monotonic variation of the lattice parameters of LixNi1/3Co1/3Mn1/3O2 during delithiation/lithiation is simulated and explained by using an approach combining an extensive set of Coulomb energy and DFT calculations.

scholarly journals First-principles study of coadsorption of Cu2+ and Cl− ions on the Cu (110) surface

RSC Advances ◽  
2020 ◽  
Vol 10 (14) ◽  
pp. 8212-8217
Author(s):  
Khoong Hong Khoo ◽  
Bharathi Madurai Srinivasan ◽  
Ramanarayan Hariharaputran ◽  
Chaitanya Amol Joshi ◽  
David Wu Tai-Yen ◽  
...  
Keyword(s):  
Free Energy ◽  
Dft Calculations ◽  
First Principles ◽  
Electrode Potential ◽  
Free Energy Of Adsorption ◽  
First Principles Study

Free energy of adsorption for the most stable phases predicted by DFT calculations as a function of electrode potential.

A first principles study of H2S adsorption and decomposition on a Ge(100) surface

RSC Advances ◽  
2015 ◽  
Vol 5 (5) ◽  
pp. 3825-3832 ◽  
Author(s):  
Tsung-Fan Teng ◽  
Santhanamoorthi Nachimuthu ◽  
Wei-Hsiu Hung ◽  
Jyh-Chiang Jiang
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
First Principles ◽  
Density Functional ◽  
Reaction Paths ◽  
Functional Theory ◽  
First Principles Study ◽  
H2s Adsorption

We employed density functional theory (DFT) calculations to examine the adsorption configurations and possible reaction paths for H2S on a Ge(100) surface.

Dioxin sensing properties of graphene and hexagonal boron nitride based van der Waals solids: a first-principles study

RSC Advances ◽  
2016 ◽  
Vol 6 (108) ◽  
pp. 107114-107126 ◽  
Author(s):  
M. Kamaraj ◽  
J. Vijaya Sundar ◽  
V. Subramanian
Keyword(s):  
Boron Nitride ◽  
Dft Calculations ◽  
Electronic Properties ◽  
First Principles ◽  
Hexagonal Boron Nitride ◽  
Van Der Waals ◽  
Two Dimensional ◽  
Sensing Properties ◽  
First Principles Study

The changes in the electronic properties of single and bilayers of graphene and hexagonal boron nitride two dimensional sheets have been investigated upon interaction with 2,3,7,8-tetrachlorodibenzo-p-dioxin by employing the DFT calculations.

First-principles study of the halide-passivation effects on the electronic structures of CdSe quantum dots

RSC Advances ◽  
2014 ◽  
Vol 4 (37) ◽  
pp. 19302-19309 ◽  
Author(s):  
Youwei Wang ◽  
Yubo Zhang ◽  
Wenqing Zhang
Keyword(s):  
Quantum Dots ◽  
Dft Calculations ◽  
First Principles ◽  
Electronic Structures ◽  
Cdse Quantum Dots ◽  
Dangling Bond ◽  
Coordination Numbers ◽  
First Principles Study

Our DFT calculations demonstrate that halide passivants remove the dangling-bond-derived states of surface cationic atoms. The modulation of halide passivants to electronic structures of CdSe quantum dots depends on the coordination numbers of halide passivants. Cl passivants need three coordinated atoms to remove the effect of passivants on band edges.

Characterising local environments in high energy density Li-ion battery cathodes: a combined NMR and first principles study of LiFexCo1−xPO4

2014 ◽  
Vol 2 (30) ◽  
pp. 11948-11957 ◽  
Author(s):  
Fiona C. Strobridge ◽  
Derek S. Middlemiss ◽  
Andrew J. Pell ◽  
Michal Leskes ◽  
Raphaële J. Clément ◽  
...  
Keyword(s):  
Energy Density ◽  
Dft Calculations ◽  
First Principles ◽  
Nmr Spectra ◽  
High Energy ◽  
High Energy Density ◽  
Li Ion Battery ◽  
First Principles Study ◽  
Local Environments ◽  
Li Ion

DFT calculations are used to assign and rationalise the local environments in the 31P NMR spectra of LiFexCo1−xPO4.

scholarly journals Stability of the V and Co atomic wires: a first-principles study

RSC Advances ◽  
2018 ◽  
Vol 8 (72) ◽  
pp. 41552-41560
Author(s):  
Shu-Lan Liu ◽  
Bao-Ru Wang ◽  
Qing-Min Ma ◽  
Zun Xie
Keyword(s):  
Dft Calculations ◽  
Structural Stability ◽  
First Principles ◽  
First Principles Study ◽  
Atomic Wires ◽  
Electromagnetic Characteristics

We employ DFT calculations with the PAW method to investigate the structural stability and electromagnetic characteristics of two infinite atomic wires made of vanadium (V) and cobalt (Co).

Structure, charge transfer, and kinetic properties of NaVPO4F with Na+ extraction: a comprehensive first-principles study

2019 ◽  
Vol 21 (27) ◽  
pp. 14612-14619 ◽  
Author(s):  
Muhammd Mamoor ◽  
Ruqian Lian ◽  
Dashuai Wang ◽  
Xing Meng ◽  
Gang Chen ◽  
...  
Keyword(s):  
Phase Transition ◽  
Charge Transfer ◽  
Dft Calculations ◽  
First Principles ◽  
Intermediate Phase ◽  
Kinetic Properties ◽  
First Principles Study

DFT calculations showed an intermediate phase appeared during desodiation of NaVPO4F. When Na+ concentration reached at x = 0.5, NaxVPO4F underwent a phase transition from C2/c to P2/c and then P2/c changed to C2/c when material completely desodiated.

scholarly journals First-principles study on variation of lattice parameters of mullite Al4+2xSi2-2xO10-x (x = 0.125, 0.250, 0.375)

2010 ◽  
Vol 95 (11-12) ◽  
pp. 1617-1623 ◽  
Author(s):  
C.-S. Chen ◽  
C.-C. Chou ◽  
S.-W. Chang ◽  
R. X. Fischer ◽  
H. Schneider
Keyword(s):  
First Principles ◽  
Lattice Parameters ◽  
First Principles Study

Effect of alloying elements on the ideal strength and charge redistribution of γ′-Ni3Al: a first-principles study of tensile deformation

RSC Advances ◽  
2016 ◽  
Vol 6 (81) ◽  
pp. 77489-77498 ◽  
Author(s):  
Minru Wen ◽  
Chong-Yu Wang
Keyword(s):  
Dft Calculations ◽  
First Principles ◽  
Tensile Deformation ◽  
Alloying Elements ◽  
Ideal Strength ◽  
Charge Redistribution ◽  
First Principles Study ◽  
The Ideal ◽  
Effect Of Alloying

The effect of the alloying elements on the σIT of γ′-Ni3Al along three characteristic directions was investigated using DFT calculations.

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