Thermoelectric and topological properties of half-Heusler compounds ZrIrX(As,Sb, Bi)

The strain dependent electronic structures, thermoelectric and topological properties of the half-Heusler compounds ZrIrX(X=As, Sb, Bi) are investigated by the first-principle calculations. At the equilibrium lattice constants, all the three compounds are trivial insulators and good thermoelectric materials with the Seebeck coefficient S and the power factor over relaxation time $S^2\sigma /\tau$ as large as 1180 (μV/K) and 4.1 (${10}^{11}W{m}^{?1}{K}^{?2}{s}^{?1}$), respectively. The compressive strain enhances the band gap, while the tensile strain decreases the band gap. At some specific tensile strains, the compounds become Dirac-semimetals, with the s-type band ${\mathrm{\Gamma }}_6$ below p-type band ${\mathrm{\Gamma }}_8$, in the cubic phase. When we compress the a(b)-axis and elongate the c-axis of the compounds, they become the type-I Weyl semimetals. For ZrIrAs, the eight Weyl-Points (WPS) locate at (± K_x, 0, ± K_z), (0, ± K_y, ± K_z), ${\mathrm{K}}_x={\mathrm{K}}_y=0.008{\mathrm{\AA }}^{?1}$, ${\mathrm{K}}_z=0.043{\mathrm{\AA }}^{?1}$.     

Thermoluminescence glow curve deconvolution function for the mixed-order kinetics

A new glow curve fitting function is proposed for mixed-order kinetics. The free parameters of this function are the glow curve maximum $I_{\mathrm{m}}$, the temperature maximum $T_{\mathrm{m}}$, activation energy $E$ and ratio $\alpha =n_0/(h+n_0)$, where $n_0$ and $h$ are initial concentrations of electrons in active and inactive traps, respectively. The new fitting method for determination of the thermoluminescence (TL) parameters is checked for some characteristics values of the parameters. The characteristics of this obtained function are simplicity, clearness and precision. To get this function only analytical terms obtained out of mixed-order kinetics equation were used. There are no empirical terms.     

Electronic structure and optical properties of ABP2O7 double phosphates

Luminescence and luminescence excitation under VUV radiation of ${\mathrm{ABP}}_2{\mathrm{O}}_7$ ($\mathrm{A}=\mathrm{Na}$, K, Cs; $\mathrm{B}=\mathrm{Al}$, In) double phosphates are studied. Two emission bands peaking near 330 and 420 nm are common for investigated ${\mathrm{ABP}}_2{\mathrm{O}}_7$ crystals. The band structure and partial densities of electronic states of perfect ${\mathrm{KAlP}}_2{\mathrm{O}}_7$, ${\mathrm{LiInP}}_2{\mathrm{O}}_7$ and ${\mathrm{NaTiP}}_2{\mathrm{O}}_7$ crystals are calculated by the full-potential linear-augmented-plane-wave (FLAPW) method. It is found that the structures of the conduction bands of ${\mathrm{ABP}}_2{\mathrm{O}}_7$ crystals, which have different B cations, are appreciably different. Experimental results are compared with results of calculations of the electronic structure. Assumptions concerning the origin of luminescence in double phosphates are made.