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Self-Consistent APW–k · p method. I. Theory

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

Book ID
104580263
Publisher
John Wiley and Sons
Year
1981
Tongue
English
Weight
515 KB
Volume
19
Category
Article
ISSN
0020-7608

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✦ Synopsis

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 obtained by the use of the Chadi and Cohen special points technique.

📜 SIMILAR VOLUMES

Self-Consistent APW–k · p method. II. Ap
Self-Consistent APW–k · p method. II. Application to NaCl
✍ I. C. Da Cunha Lima; A. Ferreira Da Silva; N. J. Parada 📂 Article 📅 1981 🏛 John Wiley and Sons 🌐 English ⚖ 543 KB

## 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 a