Lattice effects on the physical properties of half-doped perovskite ruthenates.

We investigate the unusual phase transitions in SrRuO3and Sr0.5Ca0.5Ru1-xCrxO3(x = 0, 0.05 and 0.1) employing x-ray diffraction, resistivity, magnetic studies and x-ray photoemission spectroscopy. Our results show the compounds undergo a crossover from itinerant ferromagnetism to localized ferromagnetism. The combined studies suggest Ru and Cr be in the 4+ valence state. A Griffith phase and an enhancement in Curie temperature (Tc) from 38 K to 107 K are observed with Cr doping. A shift in the chemical potential towards the valence band is observed with Cr doping. In the metallic samples, interestingly, a direct link between the resistivity and orthorhombic strain is observed. We also observe a connection between orthorhombic strain andTcin all the samples. Detailed studies in this direction will be helpful to choose suitable substrate materials for thin-film/device fabrication and hence manoeuvre its properties. In the non-metallic samples, the resistivity is mainly governed due to disorder, electron-electron correlation effects and a reduction in the number of electrons at the Fermi level. The value of the resistivity for the 5% Cr doped sample suggests semi-metallic behaviour. Understanding its nature in detail using electron spectroscopic techniques could unravel the possibility of its utility in high-mobility transistors at room temperature and its combined property with ferromagnetism will be helpful in making spintronic devices.

Synthesis and structural link to the electronic and magneto-transport properties of spin-orbit Mott insulator Sr2IrO4.

We investigate the effect of sample preparation conditions on the link between the structural and physical properties of polycrystalline spin-orbit Mott insulator, Sr2IrO4. The samples were prepared in two batches. With the first batch prepared as per the commonly adopted procedure in literature and the second batch prepared adopting the same procedure as the first batch but with an additional annealing in vacuum. Interestingly, our results show that without change in the value of the Curie temperature (TC), there occurs increase in the value of magnetization, resistivity, magneto-resistance (MR) and an increase in temperature range of stabilization of the canted antiferromagnetic structure. The temperature behaviour of the difference in the irreversible magnetization between the samples is in line with the difference in the Ir-O-Ir in-plane bond angle. At low temperatures, the conduction mechanism in the first batch of the sample is mainly governed by disorder while in the case of the other sample it is of Arrhenius type. The magneto-transport results have shown its strong link with the disorder and structural results. Although the nature and mechanism of the disorder needs to be investigated further, the present results throw light on the role of disorder and its connectivity between the structure and physical properties to understand its complex behaviours.

Structural and electronic effects in GdCu alloy.

We have studied structural and electronic phenomena in GdCu using x-ray diffraction (xrd), photoemission spectroscopic (PES) techniques and band structure calculations. Our structural studies show that the as prepared GdCu sample does not stabilise completely in cubic CsCl phase even at room temperature (RT). The thermal hysteresis is observed in the lattice parameter that appears to be due to strain and dislocations at the surface. The behaviour of the intensity of the most intense xrd peak suggests phase coexistence and structural link with magnetic properties. After undergoing thermal cycling to RT, with an increase in polishing depth, the GdCu sample shows different surface and bulk crystal structures at RT. This behaviour is in contrast to the behaviour of the asprepared one. The surface is predominantly cubic while the bulk exposes more its hidden orthorhombic FeB phase with an increase in the depth of polishing. To understand the manifestation of phase separation on the electronic structure, we have used DFT and DFT + U calculations and PES studies. Our results show the importance of on-site Coulombic interaction in Gd 4f and Cu 3d orbitals. At the Fermi edge, in addition to the significant contribution of Gd 5d and Cu 3d, there is also a contribution of Cu 4p states. The PES studies exhibit chemical potential shift as one compares the asprepared GdCu and the GdCu that has undergone thermal cycling. We have discussed the effect of the chemical potential shift on the valence band and core- level spectra. We believe our results will be helpful in providing insight into the generic property displayed by systems that exhibit strain dominated phase separation.

Interplay of lattice distortion and electronic structure in BaBiO3.

We investigate room temperature core level and valence band spectra of BaBiO3 using x-ray photoemission spectroscopy and band structure calculations. The features in the valence band spectrum were studied using density functional theory (DFT) under local density approximation (LDA) and Tran Blaha modified Becke Johnson (TB mBJ) exchange potential. The calculations were performed for three different structural parameters; monoclinic, cubic and monoclinic (M[Formula: see text]). Our results of the core level spectrum and DFT calculations rule out charge disproportionation of the Bi ions. The valence band spectrum displays gap at the Fermi edge and fine structures in the region close to the Fermi edge. The DFT calculation under TB mBJ for the monoclinic structure is able to generate gap and match the energy positions of the fine structure in a better way. Our calculation results show that there are holes in the O 2[Formula: see text] states and unequal transfer of electrons to the states of the Bi ions. Such mechanism could lead to bond disproportionation and its association with the fine structures in the valence band. The current results reveal the significance of strong link between the lattice distortion and electronic structure and hence to its physical properties.