Nonlocal Pseudopotential Calculations of the Structure Factor and Electronic Transport Properties of Liquid Cesium
作者:
MoonS. Chung,
PaulH. Cutler,
Franklin Sun,
期刊:
Physics and Chemistry of Liquids
(Taylor Available online 1985)
卷期:
Volume 14,
issue 3
页码: 227-240
ISSN:0031-9104
年代: 1985
DOI:10.1080/00319108508080986
出版商: Taylor & Francis Group
数据来源: Taylor
摘要:
A first-principles nonlocal pseudopotential formalism is used to calculate the effective ion-ion pair potentialU(r)for liquid cesium at the melting point (28.4°C). The potentialU(r)is then used in a Monte Carlo simulation to obtain the pair correlation functiong(r).The static structure factorS(q)is calculated using the Fourier transformation ofg(r)forq> 0.6(a.u.)−1and Fowler's formula forq> 0.6(a.u.)−1and compared with X-ray and neutron scattering data. Good overall agreement is found between the calculatedS(q)and the experimental X-ray curve. In addition, the isothermal compressibility limit is satisfied at lowq.The first-principles pseudopotential form factor andS(q)are used self-consistently in Ziman's theory to calculate the electrical resistivity,p, and thermoelectric powerQ.Althoughpdiffers by a factor 2 with experimental data at 30°C, theQagrees with experiment in magnitude as well as sign. A possible explanation is given for the discrepancy inp.
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