Open AccessCALCULATIONS OF THE EQUATIONS OF STATE FOR SOME SIMPLE METALS WITH PSEUDOPOTENTIAL METHOD
Author(s) -
Li Shu-Shan,
Lin Guang-Hai
Publication year - 1980
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.29.1048
Subject(s) - pseudopotential , bulk modulus , lattice constant , materials science , thermodynamics , equation of state , perturbation theory (quantum mechanics) , condensed matter physics , atomic physics , physics , quantum mechanics , diffraction
A new method for the determination of the parameter in the pseudopotential of the simplified Heine-Abarenkov model is proposed. In the present method the values of the parameter γc in the pseudopotential and the correction coefficient H for the average value of electron-ion interaction energy are determined from the experimental data of the bulk modulus and the lattice constant of the crystal at 0 K and 0 kbar. The equations of state for eleven simple metals (Li, Na, K, Rb, Cs, Ca, Al, Mg, Zn, Si and Ge) are calculated by means of this model potential and the second order perturbation theory. The calculated pressure-volume relations at 293K are compared with the experimental data. The agreement for all metals is fairly good except Zn for which the discrepancy between the different experimental data is relatively large.