DIELECTRIC SCREENING AND SELF-CONSISTENT CRYSTAL FIELDS. Technical Report No. 5
Technical Report
·
OSTI ID:4833428
The construction of self-consistent Hartree crystal potentials is discussed in terms of screening of "exterunal" ionic potentials by a nearly-free valence-electron gas. An essential preliminary is the introduction of a repulsive potential which replaces the requirement of orthogonulity of one- electron valence and core wave functions. Because of the excellent cancellation of core and repulsive potentials, the resulting effective ionic potential V/sub eff/ is weak. Using an approximate dielectric constant to screen V/sub eff/, a prescription for estimating a priori self-consistent Hartree potentials ih metals and semiconductors was obtained. The dielectric screening can be extended to include exchange and correlation. Comparison with detailed band calculations for diamond, silicon, and cubic boron nitride revealed the accuracy and limitations of the method. The screening of the longest wave length Fourier component of V/ sub eff/ was predicted quite satisfactorily. By studying bonding and change transfer effects it was found that non-linear local field corrections (crystal hybridization) are important in screening of shorter wave length Fourier components of V/sub eff/ - (auth)
- Research Organization:
- Chicago. Univ.; Chicago. Univ. Inst. for the Study of Metals
- NSA Number:
- NSA-15-031343
- OSTI ID:
- 4833428
- Report Number(s):
- NP-10786
- Country of Publication:
- United States
- Language:
- English
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