Systematic Variation between Cohesive Energy and a Lattice Ratio in Alkali Chalcogenide Crystals

Abstract

Correlations between the cohesive energy per mole and a crystallographic ratio in alkali chalcogenides are presented. The linear relationship is found to be valid so far for crystals with NaCl and antifluorite structure. This work highlights the significance of the anion radius in determining the cohesive energy in alkali chalcogenides.

Interrelationship between structural, optical, electronic and elastic properties of materials

“…Koh and Ng [19] and Koh [16,17] have established relations between the elastic constant C 44 andˇ,ˇis the crystallographic ratio (r a /d nn ). r a is the anion radius and d nn is the nearest neighbor distance (Å), C 44 represents the measure of resistance to deformation with respective of shearing stress applied across the (1 0 0) plane with polarization in the (0 1 0) direction.…”

“…Koh and Kumar et al [16][17][18][19][20][21][22][23][24] have attempted to correlate different physical parameters of compound semiconductors and alkali halides using linear relationships. Recently Koh and Ng [19] have been demonstrated a linear relationship between second order elastic constant and crystallographic ratio for alkali halides There have been various experimental and theoretical approaches [4][5][6][7]25] to understand material properties such as energy gap, dielectric constant, crystal ionicity, bond length, etc.…”

Electronic and optical properties of alkali metal selenides in anti-CaF2 crystal structure from first-principles

“…Most of the research work for alkali metal selenides has been confined to studying the structural properties of these materials [11][12][13][14]. However, no theoretical and experimental account of the electronic and optical properties of these materials was available in literature until recently when Eithiraj et al [15] utilized the Tight-Binding Linear Muffin-Tin Orbitals (TB-LMTO) method to investigate ground-state and under compression electronic behavior of selenides and tellurides of Li, Na and K.…”

Structural, Mechanical and Thermodynamic Properties under Pressure Effect of Rubidium Telluride: First Principle Calculations

“…Rubidium telluride, a unique member of this family, has found potential applications as hybrid photodiode [1][2] for astroparticle physics. Most of the theoretical studies for Rb 2 Te have been dedicated to their structural properties such as lattice constants and bulk modulus [3][4][5][6][7] or to the phase diagrams of these materials [8][9][10][11]. Electronic band structures of Rb 2 Te compound have been recently predicted by Eithiraj et al [12] and Seifert-Lorenz and Hafner [13] using Tight-Binding Linear Muffin-tin Orbitals (TB-LMTO) method and pseudopotentials method, respectively, in the frame work of density functional theory DFT.…”