Browsing Theoretical Sciences Unit (TSU) by Subject "1st-Principles Theory"

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Evidence of scaling in the high pressure phonon dispersion relations of some elemental solids

Srivastava, Divya; Waghmare, Umesh V.; Sarkar, Subir K. (American Institute of Physics, 2014)

First principles searches are carried out for the existence of an asymptotic scaling law for the zero temperature phonon dispersion relation of several elemental crystalline solids in the high pressure regime. The solids ...
Molecular Dynamics Simulations of Chemically Disordered Ferroelectric (Ba,Sr)TiO3 with a Semi-Empirical Effective Hamiltonian

Nishimatsu, Takeshi; Gruenebohm, Anna; Waghmare, Umesh V.; Kubo, Momoji (Physical Society Japan, 2016)

We present a semi-empirical effective Hamiltonian to capture effects of disorder associated with Ba and Sr cations occupying A sites in (BaxSr1-x)TiO3 on its ferroelectric phase transition. Averaging between the parameters ...

Now showing items 1-2 of 2

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