First-principle solubilities of alkali and alkaline earth metals in Mg-B alloys

By devising a novel framework, we present a comprehensive theoretical study of solubilities of alkali (Li, Na, K, Rb, Cs) and alkaline earth (Be, Ca, Sr, Ba) metals in the he boron-rich Mg-B system. The study is based on first-principle calculations of solutes formation energies in MgB$_2$, MgB$_4$, MgB$_7$ alloys and subsequent statistical-thermodynamical evaluation of solubilities. The advantage of the approach consists in considering all the known phase boundaries in the ternary phase diagram. Substitutional Na, Ca, and Li demonstrate the largest solubilities, and Na has the highest (0.5-1 % in MgB$_7$ at $T=650-1000$ K). All the considered interstitials have negligible solubilities. The solubility of Be in MgB$_7$ can not be determined because the corresponding low-solubility formation energy is negative indicating the existence of an unknown ternary ground state. We have performed a high-throughput search of ground states in binary Mg-B, Mg-$A$, and B-$A$ systems, and we construct the ternary phase diagrams of Mg-B-$A$ alloys based on the stable binary phases. Despite its high temperature observations, we find that Sr$_{9}$Mg$_{38}$ is not a low-temperature equilibrium structure. We also determine two new possible ground states CaB$_{4}$ and RbB$_{4}$, not yet observed experimentally.Comment: 5 figure

Magnetic behaviour of Eu_2CuSi_3: Large negative magnetoresistance above Curie temperature

We report here the results of magnetic susceptibility, electrical-resistivity, magnetoresistance (MR), heat-capacity and ^{151}Eu Mossbauer effect measurements on the compound, Eu_2CuSi_3, crystallizing in an AlB_2-derived hexagonal structure. The results establish that Eu ions are divalent, undergoing long-range ferromagnetic-ordering below (T_C=) 37 K. An interesting observation is that the sign of MR is negative even at temperatures close to 3T_C, with increasing magnitude with decreasing temperature exhibiting a peak at T_C. This observation, being made for a Cu containing magnetic rare-earth compound for the first time, is of relevance to the field of collosal magnetoresistance.Comment: To appear in PRB, RevTex, 4 pages text + 6 psFigs. Related to our earlier work on Gd systems (see cond-mat/9811382, cond-mat/9811387, cond-mat/9812069, cond-mat/9812365

Physical origin of the buckling in CuO2_2: Electron-phonon coupling and Raman spectra

It is shown theoretically that the buckling of the CuO$_{2}$ planes in certain cuprate systems can be explained in terms of an electric field across the planes which originates from different valences of atoms above and below the plane. This field results also in a strong coupling of the Raman-active out-of-phase vibration of the oxygen atoms ($B_{1g}$ mode) to the electronic charge transfer between the two oxygens in the CuO$_{2}$ plane. Consequently, the electric field can be deduced from the Fano-type line shape of the $B_{1g}$ phonon. Using the electric field estimated from the electron-phonon coupling the amplitude of the buckling is calculated and found to be in good agreement with the structural data. Direct experimental support for the idea proposed is obtained in studies of YBa$_{2}$Cu$_{3}$O$_{6+x}$ and Bi$_{2}$Sr$_{2}$(Ca$_{1-x}$Y$_{x}$)Cu$_{2}$O$_{8}$ with different oxygen and yttrium doping, respectively, including antiferromagnetic samples. In the latter compound, symmetry breaking by replacing Ca partially by Y leads to an enhancement of the electron-phonon coupling by an order of magnitude.Comment: 12 pages, 4 figures, and 1 tabl

Carrier relaxation, pseudogap, and superconducting gap in high-Tc cuprates: A Raman scattering study

We describe results of electronic Raman-scattering experiments in differently doped single crystals of Y-123 and Bi-2212. The comparison of AF insulating and metallic samples suggests that at least the low-energy part of the spectra originates predominantly from excitations of free carriers. We therefore propose an analysis of the data in terms of a memory function approach. Dynamical scattering rates and mass-enhancement factors for the carriers are obtained. In B2g symmetry the Raman data compare well to the results obtained from ordinary and optical transport. For underdoped materials the dc scattering rates in B1g symmetry become temperature independent and considerably larger than in B2g symmetry. This increasing anisotropy is accompanied by a loss of spectral weight in B2g symmetry in the range between the superconducting transition at Tc and a characteristic temperature T* of order room temperature which compares well with the pseudogap temperature found in other experiments. The energy range affected by the pseudogap is doping and temperature independent. The integrated spectral loss is approximately 25% in underdoped samples and becomes much weaker towards higher carrier concentration. In underdoped samples, superconductivity related features in the spectra can be observed only in B2g symmetry. The peak frequencies scale with Tc. We do not find a direct relation between the pseudogap and the superconducting gap.Comment: RevTeX, 21 pages, 24 gif figures. For PostScript with embedded eps figures, see http://www.wmi.badw-muenchen.de/~opel/k2.htm