Electronic properties of alkali-metal—gold compounds

Physical properties of RbAu compound

“…Top of valence band is located at the high symmetry point R while the bottom of conduction band is located between the high symmetry points G and X in the BZ, therefore, RbAu has an indirect band gap with value of 0.34 eV. The calculated band structure is in good agreement with previous works [5,10].…”

“…According to these works, RbAu was classified either metal [3,9] or narrow-band semiconductor [4,5,14]. In the present work, the calculated band structure for RbAu is given in Fig.…”

“…Belpassi et al studied and calculated the spectroscopic constants such as dissociation energy, harmonic and an harmonic vibrational frequencies and dipole moments for all alkali auride series [4]. Koenig et al performed the relativistic band-structure calculation of alkali-metal gold compounds [5]. Liu investigated electronic and optic properties of RbAu and CsAu compounds using some well-known formulas from optics [6].…”

First-principles investigation of structural, electronic, optical and dynamical properties in CsAu

“…The electronic structure of CsAu has been more extensively studied on numerous occasions [1][2][3][4][5][6][7][8][9][10][11][12]. Solid CsAu structure is known to be an ionic semiconductor with an indirect band gap of approximately 2.5 eV with a minimum energy gap [2].…”

“…Christensen et al carried out the self-consistent non-relativistic and relativistic LMTO band structure calculations for CsAu [9]. Koenig et al performed the self-consistent relativistic band structure calculations for the alkali metal gold compound CsAu [10]. Rodriguez et al studied how the nature of the Au-alkali metal bond changes when the size and electronegative of the alkali are varied, and investigated the electronic structure of the Au-alkali alloy films using core and valance level photoemission [11].…”