arXiv subjects
Publications and source records attributed to R. Prasad.
In this paper we calculate the energy distribution E(r) associated with a static spherically symmetric non-singular phantom black hole metric in Einstein's prescription in general relativity. As required for Einstein energy-momentum complex, we perform calculations in quasi-Cartesian coordinates. We also calculate momentum components and get zero values as expected from the geometry of the metric.
Direct investigation of ion-induced dynamics in matter on picosecond (ps, 10-12 s) timescales has been precluded to date by the relatively long nanosecond (ns, 10-9 s) scale ion pulses typically provided by radiofrequency accelerators1. By contrast, laser-driven ion accelerators provide bursts of ps duration2, but have yet to be applied to the study of ultrafast ion-induced transients in matter. We report on the evolution of an electron-hole plasma excited in borosilicate glass by such bursts. This is observed as an onset of opacity to synchronised optical probe radiation and is characterised by the 3.0 +/- 0.8 ps ion pump rise-time . The observed decay-time of 35 +/- 3 ps i.e. is in excellent agreement with modelling and reveals the rapidly evolving electron temperature (>10 3 K) and carrier number density (>10 17cm-3). This result demonstrates that ps laser accelerated ion bursts are directly applicable to investigating the ultrafast response of matter to ion interactions and, in particular, to ultrafast pulsed ion radiolysis of water3-5, the radiolytic decompositions of which underpin biological cell damage and hadrontherapy for cancer treatment6.
We have investigated the bulk and surface electronic structures and band topology of TlBiS$_2$ as a function of strain and electric field using \textit{ab-initio} calculations. In its pristine form, TlBiS$_2$ is a normal insulator, which does not support any non-trivial surface states. We show however that a compressive strain along the (111) direction induces a single band inversion with Z$_2$ = (1;000), resulting in a Dirac cone surface state with a large in-plane spin polarization. Our analysis shows that a critical point lies between the normal and topological phases where the dispersion of the 3D bulk Dirac cone at the $Γ$-point becomes nearly linear. The band gap in thin films of TlBiS$_2$ can be tuned through an out-of-the-plane electric field to realize a topological phase transition from a trivial insulator to a quantum spin Hall state. An effective $\mathbf{k \cdot p}$ model Hamiltonian is presented to simulate our first-principles results on TlBiS$_2$.
Spectrally-peaked proton beams ($E_{p}\approx 8$ MeV, $ΔE\approx 4$ MeV) have been observed from the interaction of an intense laser ($> 10^{19 }$ Wcm$^{-2}$) with ultrathin CH foils, as measured by spectrally-resolved full beam profiles. These beams are reproducibly generated for foil thicknesses (5-100 nm), and exhibit narrowing divergence with decreasing target thickness down to $\approx 8^\circ$ for 5 nm. Simulations demonstrate that the narrow energy spread feature is a result of buffered acceleration of protons. Due to their higher charge-to-mass ratio, the protons outrun a carbon plasma driven in the relativistic transparency regime.
We report on the crystal structure, physical properties, and electronic structure calculations for the ternary pnictide compound EuCr2As2. X-ray diffraction studies confirmed that EuCr2As2 crystalizes in the ThCr2Si2-type tetragonal structure (space group I4/mmm). The Eu ions are in a stable divalent state in this compound. Eu moments in EuCr2As2 order magnetically below Tm = 21 K. A sharp increase in the magnetic susceptibility below Tm and the positive value of the paramagnetic Curie temperature obtained from the Curie-Weiss fit suggest dominant ferromagnetic interactions. The heat capacity exhibits a sharp λ-shape anomaly at Tm, confirming the bulk nature of the magnetic transition. The extracted magnetic entropy at the magnetic transition temperature is consistent with the theoretical value Rln(2S+1) for S = 7/2 of the Eu2+ ion. The temperature dependence of the electrical resistivity \r{ho}(T) shows metallic behavior along with an anomaly at 21 K. In addition, we observe a reasonably large negative magneto-resistance (~ -24%) at lower temperature. Electronic structure calculations for EuCr2As2 reveal a moderately high density of states of Cr-3d orbitals at the Fermi energy, indicating that the nonmagnetic state of Cr is unstable against magnetic order. Our density functional calculations for EuCr2As2 predict a G-type AFM order in the Cr sublattice. The electronic structure calculations suggest a weak interlayer coupling of the Eu moments.
We discuss possible topological phase transitions in Ge-based thin films of Ge(Bi$_x$Sb$_{1-x}$)$_2$Te$_4$ as a function of layer thickness and Bi concentration $x$ using the first principles density functional theory framework. The bulk material is a topological insulator at $x$ = 1.0 with a single Dirac cone surface state at the surface Brillouin zone center, whereas it is a trivial insulator at $x$ = 0. Through a systematic examination of the band topologies we predict that thin films of Ge(Bi$_x$Sb$_{1-x}$)$_2$Te$_4$ with $x$ = 0.6, 0.8 and 1.0 are candidates for two-dimensional (2D) topological insulators, which would undergo a 2D topological phase transition as a function of $x$. A topological phase diagram for Ge(Bi$_x$Sb$_{1-x}$)$_2$Te$_4$ thin films is presented to help guide their experimental exploration.
The interplay between superconductivity and Eu$^{2+}$ magnetic ordering in Eu(Fe$_{1-x}$Ir$_{x}$)$_{2}$As$_{2}$ is studied by means of electrical transport and magnetic measurements. For the critically doped sample Eu(Fe$_{0.86}$Ir$_{0.14}$)$_{2}$As$_{2}$, we witnessed two distinct transitions : a superconducting transition below 22.6 K which is followed by a resistivity reentrance caused by the ordering of the Eu$^{2+}$ moments. Further, the low field magnetization measurements show a prominent diamagnetic signal due to superconductivity which is remarkable in presence of a large moment magnetically ordered system. The electronic structure for a 12.5% Ir doped EuFe$_{1.75}$Ir$_{0.25}$As$_{2}$ is investigated along with the parent compound EuFe$_{2}$As$_{2}$. As compared to EuFe$_{2}$As$_{2}$, the doped compound has effectively lower value of density of states throughout the energy scale with more extended bandwidth and stronger hybridization involving Ir. Shifting of Fermi energy and change in band filling in EuFe$_{1.75}$Ir$_{0.25}$As$_{2}$ with respect to the pure compound indicate electron doping in the system.
We report the evolution of magnetic moment as well as magnetic anisotropy with crystalline order in Co$_2$MnSi thin films grown on $(100)$ MgO by pulsed laser deposition. The films become more ordered as the annealing temperature ($T_A$) increases from 400 to 600 $^0$C. The extent of \emph{L}$2_1$ ordering in the films annealed at 600 $^0$C is $\approx 96%$. The static magnetization measurements by vibrating sample magnetometry shows a maximum moment of 4.95 $μ_B$ per formula unit with low coercivity ($H_C$ $\approx$ 65 Oe) in the films annealed at 600 $^0$C. A rigorous analysis of the azimuthal and polar angle dependent ferromagnetic resonance (FMR) measured at several temperatures allows determination of various anisotropy fields relevant to our system as a function of $T_A$. Finally, we have evaluated the exchange stiffness constant down to 100 K using spin wave modes in FMR spectra. We have also estimated the exchange energies as well as stiffness constant by varying the lattice parameter \emph{ab-initio} using the Korringa-Kohn-Rostoker method.
We report on the valence fluctuation of Ce in CeMo$_{2}$Si$_{2}$C as studied by means of magnetic susceptibility $χ(T)$, specific heat $C(T)$, electrical resistivity $ρ(T)$ and x-ray absorption spectroscopy. Powder x-ray diffraction revealed that CeMo$_{2}$Si$_{2}$C crystallizes in CeCr$_{2}$Si$_{2}$C-type layered tetragonal crystal structure (space group \textit{P4/mmm}). The unit cell volume of CeMo$_{2}$Si$_{2}$C deviates from the expected lanthanide contraction, indicating non-trivalent state of Ce ions in this compound. The observed weak temperature dependence of the magnetic susceptibility and its low value indicate that Ce ions are in valence fluctuating state. The formal $L_{III}$ Ce valence in CeMo$_{2}$Si$_{2}$C $<$$\widetildeν$$>$ = 3.11 as determined from x-ray absorption spectroscopy measurement is well bellow the value $<$$\widetildeν$$> \simeq$ 3.4 in tetravalent Ce compound CeO$_{2}$. The temperature dependence of specific heat does not show any anomaly down to 1.8 K which rules out any magnetic ordering in the system. The Sommerfeld coefficient obtained from the specific heat data is $γ$ = 23.4 mJ/mol\,K$^{2}$. The electrical resistivity follows the $T{^2}$ behavior in the low temperature range below 35 K confirming a Fermi liquid behavior. Accordingly both the Kadowaki Wood ratio $A/γ^{2}$ and the Sommerfeld Wilson ratio $χ(0)/γ$ are in the range expected for Fermi-liquid systems. In order to get some information on the electronic states, we calculated the band structure within the density functional theory, eventhough this approach is not able to treat 4f electrons accurately. The non-$f$ electron states crossing the Fermi level have mostly Mo 4d character. They provide the states with which the 4f sates are strongly hybridized, leading to the intermediate valent state.
We present an analysis of bulk and surface electronic structures of thallium based ternary III-V-VI$_2$ series of compounds TlMQ$_2$, where M=Bi or Sb and Q=S, Se or Te, using the ab initio density functional theory framework. Based on parity analysis and (111) surface electronic structure, we predict TlSbSe$_2$, TlSbTe$_2$, TlBiSe$_2$ and TlBiTe$_2$ to be non-trivial topological insulators with a single Dirac cone at the $Γ$-point, and TlSbS$_2$ and TlBiS$_2$ to be trivial band insulators. Our predicted topological phases agree well with available angle-resolved photoemission spectroscopy (ARPES) measurements, in particular the topological phase changes between TlBiSe$_2$ and TlBiS$_2$. Moreover, we propose that Weyl semimetal can be realized at the topological critical point in TlBi(S$_{1-x}$Se$_x$)$_2$ and TlBi(S$_{1-x}$Te$_x$)$_2$ alloys by breaking the inversion symmetry in the layer by layer growth in the order of Tl-Se(Te)-Bi-S, yielding six Dirac cones centered along the $Γ-L$ directions in the bulk band structure.
The acceleration of ions from ultra-thin foils has been investigated using 250 TW, sub-ps laser pulses, focused on target at intensities up to $3\times10^{20} \Wcm2$. The ion spectra show the appearance of narrow band features for proton and Carbon peaked at higher energy (in the 5-10 MeV/nucleon range) and with significantly higher flux than previously reported. The spectral features, and their scaling with laser and target parameters, provide evidence of a multispecies scenario of Radiation Pressure Acceleration in the Light Sail mode, as confirmed by analytical estimates and 2D Particle In Cell simulations. The scaling indicates that monoenergetic peaks with more than 100 MeV/nucleon energies are obtainable with moderate improvements of the target and laser characteristics, which are within reach of ongoing technical developments.
One of the biggest challenges in the development and deployment of spoken dialogue systems is the design of the spoken language generation module. This challenge arises from the need for the generator to adapt to many features of the dialogue domain, user population, and dialogue context. A promising approach is trainable generation, which uses general-purpose linguistic knowledge that is automatically adapted to the features of interest, such as the application domain, individual user, or user group. In this paper we present and evaluate a trainable sentence planner for providing restaurant information in the MATCH dialogue system. We show that trainable sentence planning can produce complex information presentations whose quality is comparable to the output of a template-based generator tuned to this domain. We also show that our method easily supports adapting the sentence planner to individuals, and that the individualized sentence planners generally perform better than models trained and tested on a population of individuals. Previous work has documented and utilized individual preferences for content selection, but to our knowledge, these results provide the first demonstration of individual preferences for sentence planning operations, affecting the content order, discourse structure and sentence structure of system responses. Finally, we evaluate the contribution of different feature sets, and show that, in our application, n-gram features often do as well as features based on higher-level linguistic representations.
We present a systematic study of the photo-absorption spectra of various Si$_{n}$H$_{m}$ clusters (n=1-10, m=1-14) using the time-dependent density functional theory (TDDFT). The method uses a real-time, real-space implementation of TDDFT involving full propagation of the time dependent Kohn-Sham equations. Our results for SiH$_{4}$ and Si$_{2}$H$_{6}$ show good agreement with the earlier calculations and experimental data. We find that for small clusters (n<7) the photo-absorption spectrum is atomic-like while for the larger clusters it shows bulk-like behaviour. We study the photo-absorption spectra of silicon clusters as a function of hydrogenation. For single hydrogenation, we find that in general, the absorption optical gap decreases and as the number of silicon atoms increase the effect of a single hydrogen atom on the optical gap diminishes. For further hydrogenation the optical gap increases and for the fully hydrogenated clusters the optical gap is larger compared to corresponding pure silicon clusters.
The effect of doping spinel LiMn2O4 with chromium and magnesium has been studied using the first-principles spin density functional theory within GGA (generalized gradient approximation) and GGA+U. We find that GGA and GGA+U give different ground states for pristine LiMn2O4 and same ground state for doped systems. For LiMn2O4 the body centered tetragonal phase was found to be the ground state structure using GGA and face centered orthorhombic using GGA+U, while for LiM0.5Mn1.5O4 (M= Cr or Mg) it was base centered monoclinic and for LiMMnO4 (M= Cr or Mg) it was body centered orthorhombic in both GGA and GGA+U. We find that GGA predicts the pristine LiMn2O4 to be metallic while GGA+U predicts it to be the insulating which is in accordance with the experimental observations. For doped spinels, GGA predicts the ground state to be half metallic while GGA+U predicts it to be insulating or metallic depending on the doping concentration. GGA+U predicts insulator-metal-insulator transition as a function of doping in case of Cr and in case of Mg the ground state is found to go from insulating to a half metallic state as a function of doping. Analysis of the charge density and the density of states suggest a charge transfer from the dopants to the neighboring oxygen atoms and manganese atoms. We have calculated the Jahn-Teller active mode displacement Q3 for doped compounds using GGA and GGA+U. The bond lengths calculated from GGA+U are found to be in better agreement with the experimental bond lengths. Based on the bond lengths of metal and oxygen, we have also estimated the average oxidation states of the dopants.
First principles density functional theory calculations within the GGA+U approximation were performed for LiMn$_{1-x}$M$_x$O$_{2}$, a candidate cathode material for lithium-ion batteries, with ($x=0.25$, M=Ni, Fe, Co, Mg), to investigate the effect of doping on the destabilization of the monoclinic structure relative to the layered rhombohedral structure. A primary motivation of this work was to determine to what extent the predictions of the electronically more realistic GGA+U treatment would differ from those obtained within the GGA. Several significant qualitative changes are found. For the pristine system in the rhombohedral structure, Mn ions show a high-spin state within GGA+U, rather than the low spin (metallic) state found in GGA. The doped rhombohedral structure is unstable within GGA+U, rather than metastable, as in GGA. In the monoclinic structure, the dopant oxidation states are the same (trivalent Fe, divalent Co, Ni) in GGA+U and GGA. Co and Ni ions show a higher spin state in GGA+U than in GGA. The divalent dopants destabilized the monoclinic structure to a greater extent than trivalent dopants within the GGA+U, as expected from previous GGA calculations. Overall, our results suggest that the relatively close agreement sometimes found between properties calculated within the GGA and GGA+U may be misleading, because the underlying electronic behaviors may be profoundly different.
We present a first-principles study to understand the phenomena of interlayer exchange coupling in Fe/Nb multilayers using the linearized-muffin-tin-orbitals method within the generalized gradient approximation. We find that the exchange coupling oscillates with both short and long periodicities, which have been examined in terms of the Ruderman-Kittel-Kasuya-Yosida (RKKY) model as well as the quantum well (QW) model. We have investigated the behavior of the exchange coupling by artificially varying moments of Fe atoms in ferromagnetic layers. For a small moment of Fe, the coupling shows bilinearity in the magnetic moments, implying its RKKY character. However, at higher moments close to that of bulk Fe, the saturation of long-period oscillations is in accordance with the QW model. Quantum well dispersions around the Fermi level demonstrate that the majority-spin bands contribute largely to the formation of quantum well states, which we analyze quantitatively by making use of the phase accumulation model. Our analysis indicates that the quantum well model gives a better description of the oscillatory behavior of the exchange coupling in Fe/Nb multilayers.
Using ab-initio electronic structure methods we have investigated the ground state structures and properties of neutral and charged SiH$_{m}$(m=1-4) and Si$_{2}$H$_{n}$(n=1-6) clusters which are produced in the plasma enhanced chemical vapor deposition process used in the preparation of hydrogenated amorphous silicon({\it{a}}-Si:H). Our results show that charging a neutral cluster distorts it and the distortion mainly occurs through the orientation of Si-H bond. We attribute structural changes in the charged clusters to electrostatic repulsion between the bonded and non-bonded electrons. We find that in addition to the usual Si-H bond, hydrogen atoms form Si-H-H and Si-H-Si bonds in some clusters. The vibrations of Si-H, Si-Si, Si-H-Si bond stretching modes show that the frequencies are shifted significantly upon charging. The frequency shifts in the charged clusters are consistent with their bond length variations. We discuss the fragmentation pathways of silane into binary products and the role of fragmented silane radicals in the cluster formation and {\it{a}}-Si:H film deposition process.
A first-principles electronic structure study of orthorhombic, monoclinic and rhombohedral LiMnO$_{2}$ has been carried out using the full-potential linearized augmented plane-wave method. The exchange and correlations have been treated within the local spin-density approximation (LSDA) and the LSDA+U methods. In the LSDA, the stable ground state is antiferromagnetic insulator for the orthorhombic and monoclinic structures but is ferromagnetic metal for the rhombohedral structure. The LSDA+U, on the other hand, predicts the ground state to be an antiferromagnetic insulator for all structures. We find that strong correlations change the density of states dramatically around the Fermi level. The LSDA+U predicts the nature of band gap to be a mixture of charge transfer and Mn $d \leftrightarrow d$ like excitations for orthorhombic and monoclinic LiMnO$_{2}$ and Mott-insulator for rhombohedral LiMnO$_{2}$ in agreement with the available experimental results. The inclusion of U increases the magnetic moment on Mn and gives a value in better agreement with experiment. However, Mn valency is not affected by the inclusion of U. We have also calculated X-ray emission photoelectron spectra for the orthorhombic and monoclinic LiMnO$_{2}$ by the LSDA and the LSDA+U methods. We find that LSDA+U gives better agreement with the available experimental results.