First-principles investigation of phase stability inLixCoO2

1998-8-1
Van der Ven, A.
Aydınol, Mehmet Kadri
Ceder, G.
Kresse, G.
Hafner, J.
Show full item record
236
views
0
downloads
In this work, the phase diagram of LixCoO2 is calculated from first principles for x ranging from 0 to 1. Our calculations indicate that there is a tendency for Li ordering at x=1/2 in agreement with experiment [J. N. Reimers and J. R. Dahn, J. Electrochem. Sec. 139, 2091 :1992)]. At low Li concentration, we find that a staged compound is stable in which the Li ions selectively segregate to every other Li plane leaving the remaining Li planes vacant. We do not find the two-phase region observed at high Li concentration and speculate that this two-phase region is caused by the metal-insulator transition that occurs at concentrations slightly below x =1.
Total-energy calculations, Brillouin-zone integrations, Wave basis-set, Lithium intercalation, Electronic-structure, Ab-initio, Li-batteries, Oxides, System
https://hdl.handle.net/11511/28377
Physical Review B
Department of Metallurgical and Materials Engineering, Article

Suggestions

First-principles study of structural, elastic, lattice dynamical and thermodynamical properties of GdX (X = Bi, Sb)
Korozlu, N.; Colakoglu, K.; Deligoz, E.; Sürücü, Gökhan (2010-01-01)
The results are presented of first-principles calculations of the structural, elastic and lattice dynamical properties of GdX (X = Bi, Sb). In particular, the lattice parameters, bulk modulus, phonon dispersion curves, elastic constants and their related quantities, such as Young's modulus, Shear modulus, Zener anisotropy factor, Poisson's ratio, Kleinman parameter, and longitudinal, transverse and average sound velocities, were calculated and compared with available experimental and other theoretical data....
First-principles investigation of LaGaO3 and LaInO3 lanthanum perovskite oxides
Erkisi, Aytac; GÖKOĞLU, GÖKHAN; Sürücü, Gökhan; Ellialtioglu, Recai; Yildirim, Erdem Kamil (2016-01-01)
Among the class of ABO(3)-type perovskite oxides, LaMO3 (M=Ga and In) compounds are investigated in cubic (Pm-3m), tetragonal (P4mm), hexagonal (P-3m1), rhombohedral (R-3c) and orthorhombic (Pbnm) phases using generalised gradient approximation (GGA) within the density functional theory. On-site Coulomb interaction is also included in the calculations (GGA+U). After the determination of the stable phase, phase transition pressures have also been calculated. Then, their full structural, mechanical, electroni...
A Novel Numerical Method for Evaluation of Hypersingular Integrals in Electromagnetics
Selcuk, Gokhun; Demir, Oguz; Koç, Seyit Sencer (2015-11-28)
In this study we develop a numerical method for evaluation of hypersingular surface integrals, which arise in the solution of electric field integral equation (EFIE) via Nystrom method. Due to the divergent contribution of an infinitesimal area around the singular point, hypersingular integrals are told to be numerically intractable and analytical methods are employed for evaluation of these integrals. In this study we interpret hypersingular integrals as the second order derivative of weakly singular integ...
A frequency domain boundary element formulation for dynamic interaction problems in poroviscoelastic media
Argeso, Hakan; Mengi, Yalcin (2014-02-01)
A unified formulation is presented, based on the boundary element method, to perform the interaction analysis for the problems involving poroviscoelastic media. The proposed formulation permits the evaluation of all the elements of impedance and input motion matrices at a single step in terms of system matrices of boundary element method without solving any special problem, such as, unit displacement or load problem, as required by conventional methods. It further eliminates the complicated procedure and th...
FIRST-PRINCIPLES CALCULATIONS FOR THE STRUCTURAL AND ELECTRONIC PROPERTIES OF ScxAl1-xN ALLOYS
Mohammad, Rezek; Katırcıoğlu, Şenay (World Scientific Pub Co Pte Lt, 2013-10-01)
The first-principles calculations based on Density Functional Theory (DFT) within generalized gradient approximation (GGA) of Engel-Vosko-Perdew-Wang and modified exact exchange potential of Becke-Johnson have been introduced for the structural and electronic properties of the ScxAl1-xN alloys, respectively. The present lattice constants calculated for the ScAlN alloys and the end compounds (AlN and ScN) are found to be in very good agreement with the available experimental and theoretical ones. The stable ...
Citation Formats
A. Van der Ven, M. K. Aydınol, G. Ceder, G. Kresse, and J. Hafner, “First-principles investigation of phase stability inLixCoO2,” Physical Review B, pp. 2975–2987, 1998, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/28377.
METU IIS - Integrated Information Service open@metu.edu.tr