116 citations · 299 across the 10 of their papers we have counts for
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The Phonon Quasiparticle Approach for Anharmonic Properties of Solids
Zhen Zhang, Dong-Bo Zhang, Tao Sun +1
Knowledge of lattice anharmonicity is essential to elucidate distinctive thermal properties in crystalline solids. Yet, accurate \textit{ab initio} investigations of lattice anharm…
phq: a Fortran code to compute phonon quasiparticle properties and dispersions
Zhen Zhang, Dong-Bo Zhang, Tao Sun +1
We here introduce a Fortran code that computes anharmonic free energy of solids from first-principles based on our phonon quasiparticle approach. In this code, phonon quasiparticle…
Pre-melting hcp to bcc Transition in Beryllium
Y. Lu, T. Sun, Ping. Zhang +3
Beryllium (Be) is an important material with wide applications ranging from aerospace components to X-ray equipments. Yet a precise understanding of its phase diagram remains elusi…
Phonon Quasi-Particles and Anharmonic Free Energy in Complex Systems
Dong-Bo Zhang, Tao Sun, Renata M. Wentzcovitch
We use a hybrid strategy to obtain anharmonic frequency shifts and lifetimes of phonon quasi-particles from first principles molecular dynamics simulations in modest size supercell…
Lattice Dynamics and Thermal Equation of State of Platinum
Tao Sun, Koichiro Umemoto, Zhongqing Wu +2
Platinum is widely used as a pressure calibration standard. However, the established thermal EOS has uncertainties, especially in the high - range. We use density functional…
Infrared Optical Properties of Ferropericlase (Mg1-xFexO): Experiment and Theory
Tao Sun, Philip B. Allen, David G. Stahnke +2
The temperature dependence of the reflectance spectra of magnesium oxide (MgO) and ferropericlase (Mg1-xFexO, for x=0.06 and x=0.27) have been measured over a wide frequency range…