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Self-Consistent APW–k · p method. II. Application to NaCl

✍ Scribed by I. C. Da Cunha Lima; A. Ferreira Da Silva; N. J. Parada

Book ID
104580412
Publisher
John Wiley and Sons
Year
1981
Tongue
English
Weight
543 KB
Volume
20
Category
Article
ISSN
0020-7608

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✦ Synopsis

Abstract

The self‐consistent APW–k · p method is utilized to obtain the band structure of NaCl in the “muffin‐tin” approximation. Qe have investigated the convergence of many intermediate results, e.g., crystalline potential, matrix elements of the momentum operator, and energy eigenvalues at the Γ point. The summation in reciprocal space, included in the definition of the matrix D of the theory, is performed by direct sum and also by a special points technique. For the convergence criteria used, the results converged after five iterations.

📜 SIMILAR VOLUMES

Self-Consistent APW–k · p method. I. The
Self-Consistent APW–k · p method. I. Theory
✍ I. C. Da Cunha Lima; A. Ferreira Da Silva; N. J. Parada 📂 Article 📅 1981 🏛 John Wiley and Sons 🌐 English ⚖ 515 KB

## Abstract A first principles method based on an APW–**k** · **p** band structure calculation is derived in order to obtain the self‐consistent eigenenergies, crystal potential, and electronic density. The simplicity and extensions of the method are discussed, including comparison with the results

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