Electronic structure and optical properties of AlP, AlAs, and AlSb

Abstract

The composite wave variational version of the APW method is used in conjunction with the semiempirical tight-binding interpolation scheme to obtain the electronic band structure and optical absorption characteristics of the compounds Alp, AlAs, and AISb. The results show that all these materials are indirect band gap semiconductors. The overall feature of the energy bands and the optical characteristics agree fairly well with existing theoretical and experimental results. The implication of the interpolation parameters is also emphasised.Es wird die Variationsmethode zusammengesetzter Wellen der APW-Methode zusammen mit dem halbempirischen ,,tight-binding" lnterpolationsschema benutzt, um die elektronische Bandstruktur und die optischen Absorptionscharakteristiken der Verbindungen Alp, AlAs und AlSb zu erhalten. Die Ergebnisse zeigen, da13 alle diese Materialien indirekte Halbleiter sind. Der Gesamtverlauf der Enrrgiebander und der optischen Charakteristiken stimmen gut mit den existierenden theoretischen und experimentellen Ergebnissen uberein. Der EinfluB der Interpolationsparameter wird ebenfalls diskutiert.

Compared electron charge densities for the series of solid phosphide compounds; anab initiostudy

“…Among the electronic properties of these compounds, the bandstructure is certainly that which has been the most investigated. Several papers can be cited where the bandstructure is reported, and where calculated and experimental values of the gaps are compared for BP [12,[24][25][26], AlP [25][26][27], and GaP [26,[29][30][31][32][33]. When compared with the experimental gaps, it is well known that the theoretical ones obtained by the LCAO-HF and LCAO-LDA methods are overestimated and underestimated, respectively.…”

Electronic Structure and Properties of Cubic Boron Nitride

“…The matrix elements are treated as constants. This approxiination is believed to affect appreciably only the strength of the peaks and not their positions to which we are mainly concerned [27]. In this approximation, the summed quantit,y is just the JDOS for optical transitions [38], so t,hat…”

“…The composite-wave variational version of the APW method [25] has been used to compute the energy values at the high-symmetry points r, X, and L, and the rest of the band structure has been obtained by the tight-binding interpolation scheme of Slater and Koster [26] as adopted by Sarkar and Chatterjee [27]. A brief outline of the method is given in Section 2 and the results are discussed in Section 3.…”

Electronic energy bands and optical properties of NdH3

“…Although, in the augmented plane wave (APW) method of Slater (1937Slater ( . 1953, one has to use the muffin-tin potential, the composite-wave variational formulation of the APW method by Schlosser and Marcus (1963) does not assume the muffin-tin potential and this has already been used successfully for compounds (Sarkar and Chatterjee 1979). In this work we have, therefore, used the composite-wave variational version of the APW method to calculate the band structure, density of states, optical absorption spectra and Fermi surface of ScH2.…”