Equation of state and Raman-active E_(2g) lattice phonon in phases I, II, and III of solid hydrogen and deuterium

Yu. A. Freiman; Alexei Grechnev; S. M. Tretyak; Alexander F. Goncharov; Russell J. Hemley

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Equation of state and Raman-active E_(2g) lattice phonon in phases I, II, and III of solid hydrogen and deuterium

机译：固态氢和氘的I，II和III相的状态方程和拉曼活性E_（2g）晶格声子

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We present results of lattice dynamics calculations of the P- V equation of state and the pressure dependence of the Raman-active E_(2g) lattice phonon for p-H_2 and o-D_2 in a wide pressure range up to ～2 Mbars using our recently developed semiempirical many-body potential, and density-functional theory (DFT). Comparison with the existing body of experimental and theoretical results showed that the employed many-body potential is a reliable basis for high-precision calculations for phases I and II. For phase III it still works satisfactorily but the use of the dff is preferable. The decomposition of the total energy and pressure into contributions from pair forces, three-body forces, and zero-point motion is presented.

机译：我们使用以下公式给出了P-V状态方程的晶格动力学计算结果以及拉曼活性E_（2g）晶格声子对p-H_2和o-D_2的宽压力范围内的p-H_2和o-D_2的压力依赖性的结果。最近开发的半经验多体势和密度泛函理论（DFT）。与现有实验结果和理论结果的比较表明，所采用的多体势能是进行I和II期高精度计算的可靠基础。对于阶段III，它仍然可以令人满意地工作，但是最好使用dff。提出了将总能量和压力分解为对力，三体力和零点运动的贡献。

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《Physical review》 |2012年第1期|p.014111.1-014111.3|共3页
作者
Yu. A. Freiman; Alexei Grechnev; S. M. Tretyak; Alexander F. Goncharov; Russell J. Hemley;
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S. Verkin Institute for Low Temperature Physics and Engineering of the National Academy of Sciences of Ukraine,47 Lenin Avenue, Kharkov 61103, Ukraine;

S. Verkin Institute for Low Temperature Physics and Engineering of the National Academy of Sciences of Ukraine,47 Lenin Avenue, Kharkov 61103, Ukraine;

S. Verkin Institute for Low Temperature Physics and Engineering of the National Academy of Sciences of Ukraine,47 Lenin Avenue, Kharkov 61103, Ukraine;

Geophysical Laboratory, Carnegie Institution of Washington, 5251 Broad Branch Road NW, Washington, DC 20015, USA;

Geophysical Laboratory, Carnegie Institution of Washington, 5251 Broad Branch Road NW, Washington, DC 20015, USA;

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elemental semiconductors and insulators;

机译：元素半导体和绝缘体;

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Equation of state and Raman-active E_(2g) lattice phonon in phases I, II, and III of solid hydrogen and deuterium

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