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Prediction of polar ordered oxynitride perovskites
Razvan Caracas, R. E. Cohen
Using a materials by design approach, the authors find a class of ordered oxynitride piezoelectrics with perovskite structure. They predict that ordered YSiO2N and YGeO2N are chara…
First-principles thermal equation of state and thermoelasticity for hcp Fe under high pressures
Xianwei Sha, R. E. Cohen
We investigate the equation of state and elastic properties of nonmagnetic hcp iron at high pressures and high temperatures using the first principles linear response linear-muffin…
First Principles Theories of Piezoelectric Materials
R. E. Cohen
Piezoelectrics have long been studied using parameterized models fit to experimental data, starting with the work of Devonshire in 1954. Much has been learned using such approaches…
Brillouin scattering and molecular dynamics study of the elastic properties of Pb(Mg1/3Nb2/3)O3
Muhtar Ahart, Aravind Asthagiri, Zuo-Guang Ye +4
We report the complete set of elastic constants and the bulk modulus for single crystal Pb(Mg1/3Nb2/3)O3 (PMN) at room temperature obtained from Brillouin spectroscopy and molecula…