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Register a new userElectronic and structural properties of superconducting MgB$_2$, CaSi$_2$ and related compounds
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We report a detailed study of the electronic and structural properties of the 39K superconductor mgbtwo and of several related systems of the same family, namely mgalbtwo, bebtwo, casitwo and cabesi. Our calculations, which include zone-center phonon frequencies and transport properties, are performed within the local density approximation to the density functional theory, using the full-potential linearized augmented plane wave (FLAPW) and the norm-conserving pseudopotential methods. Our results indicate essentially three-dimensional properties for these compounds; however, strongly two-dimensional $sigma$-bonding bands contribute significantly at the Fermi level. Similarities and differences between mgbtwo and bebtwo (whose superconducting properties have not been yet investigated) are analyzed in detail. Our calculations for mgalbtwo show that metal substitution cannot be fully described in a rigid band model. casitwo is studied as a function of pressure, and Be substitution in the Si planes leads to a stable compound similar in many aspects to diborides.
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The electronic properties of the carbon substituted MgB$_2$ single crystals are reported. The carbon substitution drops T$_c$ below 2 K. In-plane resistivity shows a remarkable increase in residual resistivity by C-substitution, while the change of in-plane/out-of-plane Hall coefficients is rather small. Raman scattering spectra indicate that the E$_{2g}$-phonon frequency radically hardens with increasing the carbon-content, suggesting the weakening of electron-phonon coupling. Another striking C-effect is the increases of the second critical fields in both in-plane and out-of-plane directions, accompanied by a reduction in the anisotropy ratio. The possible changes in the electronic state and the origin of T$_c$-suppression by C-substitution are discussed.
The effect of electron correlation (EC) on the electronic structure in MgB$_2$, AlB$_2$ and ZrB$_2$, is studied by examining the partial density of states (PDOS) of B-2$psigma$ and $ppi$ orbitals using the polarization dependence of x-ray emission and absorption spectra. The discrepancies between observed and calculated PDOSs cannot be attributed to EC effects. The present results suggest that the EC effect is less than the experimental error ($sim$ 0.2 eV), which indirectly supports a scenario that electron-phonon interaction plays an essential role in the occurrence of superconductivity.
We present a systematic investigation of the electrical, structural, and antiferromagnetic properties for the series of Ba(Fe$_{1-x-y}$Co$_{x}$Rh$_{y}$)$_{2}$As$_{2}$ compounds with fixed $x approx$ 0.027 and $ 0 leq y leq 0.035$. We compare our results for the Co-Rh doped Ba(Fe$_{1-x-y}$Co$_{x}$Rh$_{y}$)$_{2}$As$_{2}$ compounds with the Co doped Ba(Fe$_{1-x}$Co$_{x}$)$_{2}$As$_{2}$ compounds. We demonstrate that the electrical, structural, antiferromangetic, and superconducting properties of the Co-Rh doped compounds are similar to the properties of the Co doped compounds. We find that the overall behaviors of Ba(Fe$_{1-x-y}$Co$_{x}$Rh$_{y}$)$_{2}$As$_{2}$ and Ba(Fe$_{1-x}$Co$_{x}$)$_{2}$As$_{2}$ compounds are very similar when the total number of extra electrons per Fe/$TM$ ($TM$ = transition metal) site is considered, which is consistent with the rigid band model. Despite the similarity, we find that the details of the transitions, for example, the temperature difference between the structural and antiferromagnetic transition temperatures and the incommensurability of the antiferromangetic peaks, are different between Ba(Fe$_{1-x-y}$Co$_{x}$Rh$_{y}$)$_{2}$As$_{2}$ and Ba(Fe$_{1-x}$Co$_{x}$)$_{2}$As$_{2}$ compounds.
By means of first-principles calculations, we studied stable lattice structures and estimated superconducting transition temperature of CaSi$_2$ at high pressure. Our simulation showed stability of the AlB$_2$ structure in a pressure range above 17 GPa. In this structure, doubly degenerated optical phonon modes, in which the neighboring silicon atoms oscillate alternately in a silicon plane, show prominently strong interaction with the conduction electrons. In addition there exists a softened optical mode (out-of-plan motion of silicon atoms), whose strength of the electron-phonon interaction is nearly the same as the above mode. The density of states at the Fermi level in the AlB$_2$ structure is higher than that in the trigonal structure. These findings and the estimation of the transition temperature strongly suggest that higher $T_{rm c}$ is expected in the AlB$_2$ structure than the trigonal structures which are known so far.
We investigate the influence of carbon-ion irradiation on the superconducting critical properties of MgB$_2$ thin films. MgB$_2$ films of two thicknesses viz. 400 nm (MB400nm) and 800 nm (MB800nm) were irradiated by 350 keV C ions having a wide range of fluence, 1 x 10$^{13}$ - 1 x 10$^{15}$ C atoms/cm$^2$. The mean projected range ($R_p$) of 350 keV C ions in MgB$_2$ is 560 nm, thus the energetic C ions will pass through the MB400nm, whereas the ions will remain into the MB800nm. The superconducting transition temperature ($T_c$), upper critical field ($H_{c2}$), $c$-axis lattice parameter, and corrected residual resistivity ($rho_{corr}$) of both the films showed similar trends with the variation of fluence. However, a disparate behavior in the superconducting phase transition was observed in the MB800nm when the fluence was larger than 1 x 10$^{14}$ C atoms/cm$^2$ because of the different Tcs between the irradiated and non-irradiated parts of the film. Interestingly, the superconducting critical properties, such as $T_c$, $H_{c2}$, and $J_c$, of the irradiated MgB$_2$ films, as well as the lattice parameter, were almost restored to those in the pristine state after a thermal annealing procedure. These results demonstrate that the atomic lattice distortion induced by C-ion irradiation is the main reason for the change in the superconducting properties of MgB$_2$ films.
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