Electrical Transport and Electronic Structure Calculation of Al-Ga Binary Alloys

Abstract

The Harrison first principle pseudopotential technique based on the concept of orthogonalized plane waves has been used to study the liquid electrical resistivity and other physical properties viz., Knight shift, Fermi energy and electronic density of states of liquid binary alloys of simple metals. We have also performed a first-principles calculation of the electronic band structure of Al-Ga binary alloy at equiatomic composition employing the full-potential linearized augmented plane wave method. Total energy minimization enables us to estimate the equilibrium volume, bulk modulus and its pressure derivative. We have also described the total density of states and the partial density of states around the Fermi energy.

Structure and Electrical Resistivities of Liquid Al and Ga Metals and Their Binary Alloys

“…As seen from Table 2, our calculated resistivity values obtained by using both formulas are close to each other. As seen in Table 2, the calculated resistivities from either Faber-Ziman or FerrazMarch formulas are in reasonably good agreement with experimental data [10] for each case.…”

“…9-11 and the modified Ziman formula suggested by Ferraz-March [3] given by Eqs. 12-15 are shown in Table 2 with the experimental data [10] for each composition of the Al-Ga alloy studied in this study.…”

“…In this study, we have calculated electrical resistivities using the modified Ziman formula suggested by Ferraz-March for Al 1−x Ga x liquid metal alloys at 973 K. We have selected Al-Ga alloys in this study because Al, Ga, and their alloys play pivotal roles as materials for wide industrial use [4][5][6][7][8][9], and their structural and transport properties have been recently investigated theoretically at the same temperatures [10]. To describe interionic interactions, we have used the individual version of the local pseudopotential proposed by Fiolhais et al [11,12] which was developed for the solid state in requiring the main electronic features to be correctly predicted, and could be transferable to other environments as tested for liquid binary metal alloys [13][14][15][16][17][18][19].…”

Materials for hot carrier plasmonics [Invited]

“…This behavior is in contrast to the uniform hot carrier distribution of Ag or the preferred hot hole collection in Cu at this illumination wavelength. For the Al-Ga alloy (equiatomic composition) [26], the distributions are relatively flat but slightly favor hot hole collection. For Au-Pt alloy (Au atoms sitting in the most stable hollow FCC positions on the Pt (111) lattice) [22], the EDOS is close to the ideally modified profile for holes, where there is high density for occupied states below the Fermi level, but low density for vacant states above the Fermi level.…”

“…Further, nearly perfect absorption has been experimentally achieved in a number of plasmonic and metamaterial structures [4,8,16,17]. Secondly, EDOS data are taken from the literature [18][19][20][21][22][23][24][25][26][27][28][29][30]. Combining the EDOS with the Fermi distribution function yields the transition probability and hence the resulting hot carrier distribution.…”