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cond-mat.stat-mech2002★ 1.7k cited
The Alloy Theoretic Automated Toolkit: A User Guide
A. van de Walle, M. Asta, G. Ceder
Although the formalism that allows the calculation of alloy thermodynamic properties from first-principles has been known for decades, its practical implementation has so far remai…
cond-mat.str-el2002★ 161 cited
S=1/2 chains and spin-Peierls transition in TiOCl
Alexander Seidel, Chris A. Marianetti, F. C. Chou +2
We study TiOCl as an example of an S=1/2 layered Mott insulator. From our analysis of new susceptibility data, combined with LDA and LDA+U band structure calculations, we conclude…
cond-mat.stat-mech2002
Automating First-Principles Phase Diagram Calculations
A. van de Walle, G. Ceder
Devising a computational tool that assesses the thermodynamic stability of materials is among the most important steps required to build a ``virtual laboratory'', where materials c…