Electronic Structure and the Properties of Metals. II. Application to Zinc

摘要: The method developed in the preceding paper for computing properties of metals from first principles is applied to zinc. OPW form factors which determine many electronic and characteristic function wave number determines atomic are computed sample properties. Those treated Fermi surface, specific heat cyclotron resonance, resistivity due vacancies, liquid, electron-phonon interaction, crystal structure $\frac{c}{a}$ ratio, energy change on melting, formation elastic constants, "stabilization" ordered structures alloys, phonon dispersion, Kohn effect. Where comparison calculated with experiment was possible agreement good. Agreement more limited properties, though discrepancies appeared be consistent uncertainty interpolations used obtaining energy-wave-number characteristic. Such a discrepancy finding fcc lower than hcp structure; this also gave rise instability against certain phonons. Otherwise semiquantitative. It suggested that irregularities found by Brockhouse, Rao, Woods spectrum lead not images but fluctuations depend upon detailed atom much larger those associated effect; zinc they occur at numbers near, exactly at, $2{k}_{F}$. appearance these suggests possibility characteristic, therefore wide range such measurements along symmetry directions.The essential results theory simpler approximations considered, as well improving method.