Low energy structures of lithium-ion battery materials Li(MnxNixCo1−2x)O2 revealed by first-principles calculations

Lattice dynamics, thermodynamics and elastic properties of monoclinic Li2CO3 from density functional theory

(2012) Shun-Li Shang et al.   ACTA MATERIALIA

A canonical stability–elasticity relationship verified for one million face-centred-cubic structures

(2012) Sascha B. Maisel et al.   NATURE

Lattice dynamics, thermodynamics, and bonding strength of lithium-ion battery materials LiMPO4(M = Mn, Fe, Co, and Ni): a comparative first-principles study

(2011) S. L. Shang et al.   JOURNAL OF MATERIALS CHEMISTRY

Structural, vibrational, and thermodynamic properties of ordered and disordered Ni1−xPtxalloys from first-principles calculations

(2011) S. L. Shang et al.   PHYSICAL REVIEW B

Magnetic thermodynamics of fcc Ni from first-principles partition function approach

(2010) Shun-Li Shang et al.   JOURNAL OF APPLIED PHYSICS

Crystal Structure and Nuclear Density Distribution of LiCo1/3Ni1/3Mn1/3O2 Analyzed by Rietveld/Maximum Entropy Method

(2010) Naoki Igawa et al.   JOURNAL OF THE AMERICAN CERAMIC SOCIETY

Thermodynamic fluctuations in magnetic states: Fe3Pt as a prototype

(2010) Y. Wang et al.   PHILOSOPHICAL MAGAZINE LETTERS

Thermodynamic fluctuations between magnetic states from first-principles phonon calculations: The case of bcc Fe

(2010) Shun-Li Shang et al.   PHYSICAL REVIEW B

Multicomponent multisublattice alloys, nonconfigurational entropy and other additions to the Alloy Theoretic Automated Toolkit

(2009) Axel van de Walle   CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY

A thermodynamic framework for a system with itinerant-electron magnetism

(2009) Y Wang et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Thermodynamics of the Ceγ–αtransition: Density-functional study

(2008) Y. Wang et al.   PHYSICAL REVIEW B

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

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