Density functional theory study of phase IV of solid hydrogen

Chris J. Pickard; Miguel Martinez-Canales; Richard J. Needs

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Density functional theory study of phase IV of solid hydrogen

机译：固体氢IV相的密度泛函理论研究

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We have studied solid hydrogen up to pressures of 300 GPa and temperatures of 350 K using density functional theory methods and have found "mixed structures" that are more stable than those predicted earlier. Mixed structures consist of alternate layers of strongly bonded molecules and weakly bonded graphene-like sheets. Quasiharmonic vibrational calculations show that mixed structures are the most stable at room temperature over the pressure range 250-295 GPa. These structures are stabilized with respect to strongly bonded molecular phases at room temperature by the presence of lower frequency vibrational modes arising from the graphene-like sheets. Our results for the mixed structures are consistent with the experimental Raman data [M. I. Eremets and I. A. Troyan, Nat. Mater. 10, 927 (2011) and R. T. Howie et al, Phys. Rev. Lett. 108, 125501 (2012)]. We find that mixed phases are reasonable structural models for phase IV of hydrogen.

机译：我们使用密度泛函理论方法研究了高达300 GPa的压力和350 K的温度下的固体氢，并发现了比先前预测的更稳定的“混合结构”。混合结构由强键分子和弱键合的石墨烯片交替层组成。准谐波振动计算表明，混合结构在室温下在250-295 GPa的压力范围内最稳定。通过存在由石墨烯状片材引起的低频振动模式，这些结构相对于室温下的强键合分子相是稳定的。我们对于混合结构的结果与实验拉曼数据[M. I. Eremets和I. A. Troyan，Nat。母校10、927（2011）和R.T. Howie等人（Phys。牧师108，125501（2012）]。我们发现混合相是氢IV相的合理结构模型。

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《Physical review》 |2012年第21期|p.214114.1-214114.8|共8页
作者
Chris J. Pickard; Miguel Martinez-Canales; Richard J. Needs;
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作者单位

Department of Physics & Astronomy, University College London, Gower Street, London WCIE 6BT, UK;

Department of Physics & Astronomy, University College London, Gower Street, London WCIE 6BT, UK;

Theory of Condensed Matter Group, Cavendish Laboratory, Cambridge CB3 0HE, UK;

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crystallographic aspects of phase transformations; pressure effects; density functional theory, local density approximation, gradient and other corrections;

机译：相变的晶体学方面;压力影响;密度泛函理论;局部密度近似;梯度和其他校正;

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7. Density functional theory study of phase IV of solid hydrogen [O] . Pickard, Chris J., Martinez-Canales, Miguel, Needs, Richard J. 2012

机译：固体氢相IV的密度泛函理论研究

Density functional theory study of phase IV of solid hydrogen

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