arXiv subjects

Surinder M. Sharma

Publications and source records attributed to Surinder M. Sharma.

10 recordsLinked to original sources

arXiv2017

High pressure studies on properties of FeGa3: role of on-site coulomb correlation

High pressure X-ray diffraction measurements have been carried out on the intermetallic semiconductor FeGa$_3$ and the equation of state for FeGa$_3$ has been determined. First principles based DFT calculations within the GGA approximation indicate that although the unit cell volume matches well with the experimentally obtained value at ambient pressure, it is significantly underestimated at high pressures and the difference between them increases as pressure increases. GGA + U calculations with increasing values of U$_{Fe(3d)}$ (on-site Coulomb repulsion between the Fe 3d electrons) at high pressures, correct this discrepancy. Further, the GGA+U calculations also show that along with U$_{Fe(3d)}$, the Fe 3d band width also increases with pressure and around a pressure of 4 GPa, a small density of states appear at the Fermi level. High pressure resistance measurements carried out on FeGa$_3$ also clearly show a signature of an electronic transition. Beyond the pressure of 19.7 GPa, the diffraction peaks reduce in intensity and are not observable beyond $\sim$ 26 GPa, leading to an amorphous state.

cond-mat.mtrl-sci↗

arXiv2015

Hydrogen Bond Symmetrization in Glycinium Oxalate under Pressure

We report here the evidences of hydrogen bond symmetrization in the simplest amino acid- carboxylic acid complex, glycinium oxalate, at moderate pressures of 8 GPa using in-situ infrared and Raman spectroscopic investigations combined with first-principles simulations. The protonation of the semioxalate units through dynamic proton movement results in infinite oxalate chains. At pressures above 12 GPa, the glycine units systematically reorient with pressure to form hydrogen bonded supramolecular assemblies held together by these chains.

cond-mat.mtrl-sci↗

arXiv2014

Multiferroic CuCrO2 under High Pressure: In-Situ X-Ray Diffraction and Raman Spectroscopic Studies

The compression behavior of delafossite compound CuCrO2 has been investigated by in-situ x-ray diffraction and Raman spectroscopic measurements upto 23.2 and 34 GPa respectively. X-ray diffraction data shows the stability of ambient rhombohedral structure upto ~ 23 GPa. Material shows large anisotropy in axial compression with c-axis compressibility, c= 1.2610-3(1) GPa-1 and a-axis compressibility, a= 8.9010-3(6) GPa-1. Our XRD data shows an irreversible broadening of diffraction peaks. Pressure volume data when fitted to 3rd order Birch-Murnaghan equation of state gives the value of bulk modulus, B0 = 156.7(2.8) GPa with its pressure derivative, B0' as 5.3(0.5). All the observed vibrational modes in Raman measurements show hardening with pressure. Appearance of a new mode at ~24 GPa indicates the structural phase transition in the compound. Our XRD and Raman results indicate that CuCrO2 may be transforming to an ordered rocksalt type structure under compression.

cond-mat.mtrl-sci↗

arXiv2014

Reinvestigation of high pressure polymorphism in Hafnium metal

There has been a recent controversy about the high pressure polymorphism of Hafnium (Hf). Unlike, the earlier known α $\rightarrow$ ω structural transition at 38 $\pm$ 8 GPa, Hrubiak et al (2012) did not observe it till 51 GPa. We have reinvestigated the room temperature phase diagram of Hf, employing x-ray diffraction (XRD) and DFT based first principles calculations. Experimental investigations have been carried out on several pure and impure Hf samples and also with different pressure transmitting media. Besides establishing the significant role of impurity levels on the high pressure phase diagram of Hf, our studies do not support the results of Hrubiak et al. (2012). The structural sequence, transition pressures, the lattice parameters, the c/a ratio and its variation with compression for the α and ω phases as predicted by our ab-initio scalar relativistic (SR) calculations are found to be in good agreement with our experimental results of pure Hf.

cond-mat.mtrl-sci↗

arXiv2013

Structural and optical investigations of the iron-chalcogenide superconductor Fe$_{1.03}$Se$_{0.5}$Te$_{0.5}$ under high pressure

Iron-chalcogenide superconductor Fe$_{1.03}$Se$_{0.5}$Te$_{0.5}$ has been investigated under high pressure using synchrotron based x-ray diffraction and mid-infrared reflectance measurements at room temperature. Pressure dependence of the superconducting transition temperature (T$_c$) of the same sample has been determined by temperature-dependent resistance measurements up to 10 GPa. Although the high pressure orthorhombic phase ($\textit{Pbnm}$) starts emerging at 4 GPa, structural transition becomes clearly observable above 10 GPa. A strong correlation is observed between the Fe(Se,Te)$_{4}$ tetrahedral deformation in the tetragonal phase ($\textit{P4/nmm}$) and the sharp rise of T$_c$ up to $\sim$4 GPa, above which T$_c$ is found to be almost pressure independent at least up to 10 GPa. A subtle structural modification of the tetragonal phase is noticed above 10 GPa, suggesting a structural transition with possible Fe$^{2+}$ spin-state transition. The evolution with pressure of the optical conductivity shows that the Drude term increases systematically with pressure up to 5.4 GPa, indicating the evolution of the tetragonal phase towards a conventional metallic state. At further higher pressures the Drude term reduces drastically implying a poor metallic character of the high pressure orthorhombic phase. Our results suggest that occurrence of large onset T$_c$ above 4 GPa is due to a systematic increase of high pressure orthorhombic phase fraction.

cond-mat.mtrl-sci↗

arXiv2013

Structural, Vibrational, Elastic and Topological Properties of PaN Under Pressure

Electronic, structural, vibrational and elastic properties of PaN have been studied both at ambient and high pressures, using first principles methods with several commonly used parameterizations of the exchange-correlation energy. The generalized gradient approximation (GGA) reproduces the ground state properties satisfactorily. Under pressure PaN is found to undergo a structural transition from NaCl to the R-3m structure near 58 GPa. The high pressure behavior of the acoustic phonon branch along the (1,0,0) and (1,1,0) directions, and the C44 elastic constant are anomalous, which signals the structural transition. With GGA exchange-correlation, a topological transition in the charge density occurs near the structural transition which may be regarded as a quantum phase transition, where the order parameter obeys a mean field scaling law. However, the topological transition is absent when other exchange-correlation functionals are invoked (local density approximation (LDA) and hybrid functional). Therefore, this constitutes an example of GGA and LDA leading to qualitatively different predictions, and it is of great interest to examine experimentally whether this topological transition occurs.

cond-mat.mtrl-sci↗

arXiv2010

High pressure behaviour of liquid GeO2: a molecular dynamics study

High pressure behaviour of liquid GeO2 is investigated by means of molecular dynamics simulations in the pressure range 0-20 GPa and at various temperatures. In agreement with the recent experiments (PRL, 92, 155506, 2004), Ge-O coordination increases under compression. For 1650 K, at ~11.5 GPa the structure becomes 6 coordinated with a discontinuous change in the density. The transition from the low density liquid (LDL) to high density liquid (HDL) is found to be reversible and the transition pressure increases with the temperature. At lower temperatures, the low density to high density transition is found to be continuous, but with the coexistence of two structures.

cond-mat.mtrl-sci↗

arXiv2009

Low temperature and high pressure Raman and x-ray studies of pyrochlore Tb$_2$Ti$_2$O$_7$ : phonon anomalies and possible phase transition

We have carried out temperature and pressure-dependent Raman and x-ray measurements on single crystals of Tb$_2$Ti$_2$O$_7$. We attribute the observed anomalous temperature dependence of phonons to phonon-phonon anharmonic interactions. The quasiharmonic and anharmonic contributions to the temperature-dependent changes in phonon frequencies are estimated quantitatively using mode Grüneisen parameters derived from pressure-dependent Raman experiments and bulk modulus from high pressure x-ray measurements. Further, our Raman and x-ray data suggest a subtle structural deformation of the pyrochlore lattice at $\sim$ 9 GPa. We discuss possible implications of our results on the spin-liquid behaviour of Tb$_2$Ti$_2$O$_7$.

cond-mat.mtrl-sci↗

arXiv2006

Raman and x-ray diffraction investigations on BaMoO4 under high pressures

X-ray diffraction and Raman scattering studies on scheelite structured barium molybdate show that, at 5.8 GPa, it undergoes a first order phase transition to fergusonite structure (I2/a, Z=4), asobserved in iso-structural barium tungstate.At still higher pressures, barium molybdate transform to another phase between 7.2-9.5 GPa. On release of pressure from 15.8 GPa, the initial phase is recovered implying that the observed structural modifications are reversible.

cond-mat.mtrl-sci↗

arXiv2005

High Pressure phase transitions in BaWO4

Using in-situ angle dispersive x-ray diffraction, we have shown that barium tungstate, which exists in scheelite phase at ambient conditions, transforms to a new phase about seven giga pascal. Analysis of our data based on Le bail refinement suggests that this phase could be fergusonite and not mercuric molybdate type, which was proposed earlier from the Raman investigations. Beyond fourteen giga pascal this compound undergoes another phase transformation to a significantly disordered structure. Both the phase transitions are found to be reversible.

cond-mat.mtrl-sci↗