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Trends in Elasticity and Electronic Structure of Transition-Metal Nitrides and Carbides from First Principles
Zhigang Wu, Xiao-Jia Chen, Viktor V. Struzhkin +1
The elastic properties of the -structured transition-metal nitrides and their carbide counterparts are studied using the {\it ab initio\} density functional perturbation theor…
Ab initio linear response and frozen phonons for the relaxor PMN (PbMg1/3Nb2/3O3)
Narayani Choudhury, Zhigang Wu, E. J. Walter +1
We report first principles density functional studies using plane wave basis sets and pseudopotentials and all electron linear augmented plane wave (LAPW) of the relative stability…
Comparing the Weighted Density Approximation with the LDA and GGA for Ground State Properties of Ferroelectric Perovskites
Zhigang Wu, R. E. Cohen, D. J. Singh
First-principles calculations within the weighted density approximation (WDA) were performed for ground state properties of ferroelectric perovskites PbTiO, BaTiO, SrTiO$_3…
Comment on "On the importance of the free energy for elasticity under pressure"
Gerd Steinle-Neumann, R. E. Cohen
Marcus et al. (Marcus P, Ma H and Qiu S L 2002 J. Phys.: Condens. Matter 14 L525) claim that thermodynamic properties of materials under pressure must be computed using the Gibbs f…