arXiv subjects

A. Shukla

Publications and source records attributed to A. Shukla.

69 records · Page 4Linked to original sources

arXiv2008

A Fortran 90 program to solve the Hartree-Fock equations for interacting spin-1/2 Fermions confined in Harmonic potentials

A set of weakly interacting spin-1/2 Fermions, confined by a harmonic oscillator potential, and interacting with each other via a contact potential, is a model system which closely represents the physics of a dilute gas of two-component Fermionic atoms confined in a magneto-optic trap. In the present work, our aim is to present a Fortran 90 computer program which, using a basis set expansion technique, solves the Hartree-Fock (HF) equations for spin-1/2$ Fermions confined by a three-dimensional harmonic oscillator potential, and interacting with each other via pair-wise delta-function potentials. Additionally, the program can also account for those anharmonic potentials which can be expressed as a polynomial in the position operators $x,$ $y$, and $z$. Both the restricted-HF (RHF), and the unrestricted-HF (UHF) equations can be solved for a given number of Fermions, with either repulsive or attractive interactions among them. The option of UHF solutions for such systems also allows us to study possible magnetic properties of the physics of two-component confined atomic Fermi gases, with imbalanced populations. Using our code we also demonstrate that such a system exhibits shell structure, and follows Hund's rule.

cond-mat.other↗

arXiv2008

Measuring the intrinsic charge transfer gap using K-edge X-ray absorption spectroscopy

Pre-edge features in X-ray absorption spectroscopy contain key information about the lowest excited states and thus on the most interesting physical properties of the system. In transition metal oxides they are particularly structured but extracting physical parameters by comparison with a calculation is not easy due to several computational challenges. By combining core-hole attraction and correlation effects in first principles approach, we calculate Ni K-edge X-ray absorption spectra in NiO. We obtain a striking, parameter-free agreement with experimental data and show that dipolar pre-edge features above the correlation gap are due to non-local excitations largely unaffected by the core-hole. We show that in charge transfer insulators, this property can be used to measure the correlation gap and probe the intrinsic position of the upper-Hubbard band.

cond-mat.mtrl-sci↗

arXiv2007

Deuteron Momentum Distribution in KD2HPO4

The momentum distribution in KD2PO4(DKDP) has been measured using neutron Compton scattering above and below the weakly first order paraelectric-ferroelectric phase transition(T=229K). There is very litte difference between the two distributions, and no sign of the coherence over two locations for the proton observed in the paraelectric phase, as in KH2PO4(KDP). We conclude that the tunnel splitting must be much less than 20mev. The width of the distribution indicates that the effective potential for DKDP is significantly softer than that for KDP. As electronic structure calculations indicate that the stiffness of the potential increases with the size of the coherent region locally undergoing soft mode fluctuations, we conclude that there is a mass dependent quantum coherence length in both systems.

cond-mat.other↗

arXiv2007

Nuclear reaction studies of unstable nuclei using relativistic mean field formalisms in conjunction with Glauber model

We study nuclear reaction cross-sections for stable and unstable projectiles and targets within Glauber model, using densities obtained from various relativistic mean field formalisms. The calculated cross-sections are compared with the experimental data in some specific cases. We also evaluate the differential scattering cross-sections at several incident energies, and observe that the results found from various densities are similar at smaller scattering angles, whereas a systematic deviation is noticed at large angles. In general, these results agree fairly well with the experimental data.

nucl-th↗

arXiv2006

Metal-ligand interplay in strongly-correlated oxides: a parametrized phase diagram for pressure induced spin transitions

We investigate the magnetic properties of archetypal transition-metal oxides MnO, FeO, CoO and NiO under very high pressure by x-ray emission spectroscopy at the Kβline. We observe a strong modification of the magnetism in the megabar range in all the samples except NiO. The results are analyzed within a multiplet approach including charge-transfer effects. The pressure dependence of the emission line is well accounted for by changes of the ligand field acting on the d electrons and allows us to extract parameters like local d-hybridization strength, O-2p bandwidth and ionic crystal field across the magnetic transition. This approach allows a first-hand insight into the mechanism of the pressure induced spin transition.

cond-mat.str-el↗

arXiv2006

Evidence for non-conventional pairing in Na$\_x$CoO$\_2$$\cdot$yH$\_2$O

We report on first investigation of the lattice dynamics in the novel superconducting material Na$\_{0.35}$CoO$\_2$$\cdot$1.3H$\_2$O and the non-hydrated parent compound Na$\_{0.7}$CoO$\_2$ by inelastic x-ray scattering. The measured phonon dispersion along the $Γ-M$ direction show a marked softening with hole doping of two optical phonon branches close to the Brillouin zone boundary. The phonon spectra, dispersion, and softening are well reproduced by first-principle calculations. The calculations indicates that the soft branches are mainly composed of Co-vibration modes. The estimation of the critical temperature based on electron-phonon coupling mechanism undisputedly points to a non-conventional superconducting state in this material.

cond-mat.str-el↗

arXiv2006

The $0^{+}\to 0^{+}$ positron double-$β$ decay with emission of two neutrinos in the nuclei $^{96}$Ru, $^{102}$Pd, $^{106}$Cd and $^{108}$Cd

Theoretical results for %the $0^{+}\to 0^{+}$ positron double-$β$ decay with emission of two neutrinos in the nuclei $^{96}$Ru, $^{102}$Pd, $^{106}$Cd and $^{108}$Cd are presented. The study employs the Hartree-Fock-Bogoliubov model to obtain the wave functions of the parent and daughter nuclei, in conjunction with the summation method to estimate the double beta decay nuclear matrix elements. The reliability of the intrinsic wave functions of $^{96,102}$Ru, $% ^{96}$Mo, $^{102,106,108}$Pd and $^{106,108}$Cd nuclei are tested by comparing the theoretically calculated spectroscopic properties with the available experimental data. Calculated half-lives $T_{1/2}^{2ν}$ of $% ^{96}$Ru, $^{102}$Pd, $^{106}$Cd and $^{108}$Cd nuclei for 2$ν$ $β^{+}β^{+}$, 2$ν$ $β^{+}EC$ and 2$ν$ $ECEC$ modes are presented. The effect of deformation on the nuclear transition matrix element $M_{2ν}$ is also studied.

nucl-th↗

arXiv2005

Polarized resonant inelastic x-ray scattering as an ultra-fine probe of excited states in La2CuO4

X-ray absorption is the standard method to probe the unoccupied density of states at a given edge. Here we show that polarized Resonant Inelastic X-Ray Scattering in La2CuO4 at the Cu K-edge is extremely sensitive to the environment of the Cu atom and the fine structure in the Cu 4p density of states. Combined ab initio and many-body cluster calculations, used for the first time in such a context, show remarkable agreement with experiment. In particular we identify a non-local effect namely a transition to off-site Cu 3d states.

cond-mat.str-el↗

arXiv2004

Exploring effective interactions through transition charge density study of $^{70,72,74,76}\rm Ge$ nuclei

Transition charge density (TCD) for $ 0^+\to 2_1^+ $ excitation have been calculated for $\rm ^{70,72,74,76}Ge$ nuclei within microscopic variational framework employing $2p_{3/2}, 1f_{5/2}, 2p_{1/2}$ and $1g_{9/2}$ valence space. The calculated TCDs for different monopole variants of Kuo interaction are compared with available experimental results. Other systematics like reduced transition probabilities B(E2) and static quadrupole moments Q(2) are also presented. It is observed that the transition density study acts as a sensitive probe for discriminating the response of different parts of effective interactions.

nucl-th↗

arXiv2004

n-p Interaction Effects on the Double Beta Decay Nuclear Matrix Elements for Medium Mass Nuclei

The quality of HFB wave functions are tested by comparing the theoretically calculated results with the available experimental data for a number of spectroscopic properties like yrast spectra, reduced B(E2) transition probabilities, quadrupole moments and g-factors for the nuclei involved in 2$ν$ $ββ$ decay. It is observed that the np interactions vis-à-vis the deformations of the intrinsic ground states of medium mass nuclei play a crucial role in the fine tuning of the nuclear matrix elements, M$_{2ν}.$

nucl-th↗

arXiv2004

Two neutrino positron double beta decay of $^{106}$Cd for $0^+ \to 0^+$ transition

The two neutrino positron double beta decay of $^{106}$Cd for 0$^{+} \to $ 0$^{+}$ transition has been studied in the Hartree-Fock-Bogoliubov model in conjunction with the summation method. In the first step, the reliability of the intrinsic wave functions of $^{106}$Cd and $^{106}$Pd nuclei has been tested by comparing the theoretically calculated results for yrast spectra, reduced $B(E2$:$0^{+}\to 2^{+})$ transition probabilities, quadrupole moments $Q(2^{+})$ and gyromagnetic factors $g(2^{+})$ with the available experimental data. In the second step, the nuclear transition matrix element $M_{2ν}$ and the half-life $T_{1/2}^{2ν}$ for 0$^{+}\to$ 0$^{+}$ transition have been calculated with these wave functions. Moreover, we have studied the effect of deformation on nuclear transition matrix element M$_{2ν}.$

nucl-th↗

arXiv2002

Electron-phonon interaction in n-doped cuprates: an Inelastic X-ray Scattering study

Inelastic x-ray scattering (IXS) with very high (meV) energy resolution has become a valuable spectroscopic tool, complementing the well established coherent inelastic neutron scattering (INS) technique for phonon dispersion investigations. In the study of crystalline systems IXS is a viable alternative to INS, especially in cases where only small samples are available. Using IXS, we have measured the phonon dispersion of Nd_{1.86}Ce_{0.14}CuO_{4+δ} along the [x,0,0] and [x,x,0] in-plane directions. Compared to the undoped parent compound, the two highest longitudinal optical (LO) phonon branches are shifted to lower energies because of Coulomb-screening effects brought about by the doped charge carriers. An additional anomalous softening of the highest branch is observed around q=(0.2,0,0). This anomalous softening, akin to what has been observed in other compounds, provides evidence for a strong electron-phonon coupling in the electron-doped high-temperature superconductors.

cond-mat.str-el↗

arXiv2002

Ab initio calculations of the hydrogen bond

Recent x-ray Compton scattering experiments in ice have provided useful information about the quantum nature of the interaction between H$_2$O monomers. The hydrogen bond is characterized by a certain amount of charge transfer which could be determined in a Compton experiment. We use ab-initio simulations to investigate the hydrogen bond in H$_2$O structures by calculating the Compton profile and related quantities in three different systems, namely the water dimer, a cluster containing 12 water molecules and the ice crystal. We show how to extract estimates of the charge transfer from the Compton profiles.

cond-mat.mtrl-sci↗

arXiv2002

Anomalous Dispersion of Longitudinal Optical Phonons in $\mathrm{\mathbf{Nd_{1.86}Ce_{0.14}CuO_{4+\bmδ}}}$ Determined by Inelastic X-ray Scattering

The phonon dispersions of $\mathrm{Nd_{1.86}Ce_{0.14}CuO_{4+δ}}$ along the $[ξ,0,0]$ direction have been determined by inelastic x-ray scattering. Compared to the undoped parent compound, the two highest longitudinal phonon branches, associated with the Cu-O bond-stretching and out-of-plane oxygen vibration, are shifted to lower energies. Moreover, an anomalous softening of the bond-stretching band is observed around $\mathbf{q}=(0.2,0,0)$. These signatures provide evidence for strong electron-phonon coupling in this electron-doped high-temperature superconductor.

cond-mat.supr-con↗

arXiv2000

Ultrafast optical nonlinearity in quasi-one-dimensional Mott-insulator ${\rm Sr_2CuO_3}$

We report strong instantaneous photoinduced absorption (PA) in the quasi-one-dimensional Mott insulator ${\rm Sr_2CuO_3}$ in the IR spectral region. The observed PA is to an even-parity two-photon state that occurs immediately above the absorption edge. Theoretical calculations based on a two-band extended Hubbard model explains the experimental features and indicates that the strong two-photon absorption is due to a very large dipole-coupling between nearly degenerate one- and two-photon states. Room temperature picosecond recovery of the optical transparency suggests the strong potential of ${\rm Sr_2CuO_3}$ for all-optical switching.

cond-mat.str-el↗