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6 papers · 2 filters
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…
Hydrogen-Helium Mixtures at High Pressure
Burkhard Militzer
The properties of hydrogen-helium mixtures at high pressure are crucial to address important questions about the interior of Giant planets e.g. whether Jupiter has a rocky core and…
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…
Pressure-induced alpha-to-omega transition in titanium metal: A systematic study of the effects of uniaxial stress
Daniel Errandonea, Y. Meng, M. Somayazulu +1
We investigated the effects of uniaxial stress on the pressure-induced alpha-to-omega transition in pure titanium (Ti) by means of angle dispersive x-ray diffraction in a diamond-a…