arXiv subjects

Arup Banerjee

Publications and source records attributed to Arup Banerjee.

At least 19 recordsLinked to original sources

arXiv2015

Correlation of size and oxygen bonding at the interface of Si nanocrystal in Si-SiO2 nanocomposite: A Raman mapping study

Si-SiO2 multilayer nanocomposite (NCp) films, grown using pulsed laser deposition with varying Si deposition time are investigated using Raman spectroscopy/mapping for studying the variation of Si phonon frequency observed in these NCps. The lower frequency (LF) phonons (~ 495 - 510 cm-1) and higher frequency (HF) phonons (~ 515 - 519 cm-1) observed in Raman mapping data (Fig. 1A) in all samples studied are attributed to have originated from surface (Si-SiO2 interface) and core of Si nanocrystals, respectively. The consistent picture of this understanding is developed using Raman spectroscopy monitored laser heating/annealing and cooling (LHC) experiment at the site of a desired frequency chosen with the help of Raman mapping, which brings out clear difference between core and surface (interface) phonons of Si nanocrystals. In order to further support our attribution of LF being surface (interface) phonons, Raman spectra calculations for Si41 cluster with oxygen termination are performed which shows strong Si phonon frequency at 512 cm-1 corresponding to the surface Si atoms. This can be considered analogous to the observed phonon frequencies in the range 495 - 510 cm-1 originating at the Si-SiO2 interface (extended). These results along with XPS data show that nature of interface (oxygen bonding) in turn depends on the size of nanocrystals and thus LF phonons originate at the surface of smaller Si nanocrystals. The understanding developed can be extended to explain large variation observed in Si phonon frequencies of Si-SiO2 nanocomposites reported in the literature, especially lower frequencies.

cond-mat.mes-hall↗

arXiv2014

Calculation of ground state energy of harmonically confined two dipolar fermions

We calculate the ground state energies of a system of two dipolar fermions trapped in a harmonic oscillator potential. The dipoles are assumed to be aligned parallel to each other. We perform the calculations of ground state energy as a function of strength of interaction between two fermions by employing variational method with Hylleraas-like explicitly correlated wave function. Furthermore, we perform calculations of ground state energy within Hartree-Fock approximation and the magnitude of correlation energy is estimated by subtracting these results from the corresponding wave function based results. We also carry out calculations of ground state energies within the realm of density functional theory by using recently reported expressions for exchange and correlation energies under local density approximation. By comparing correlated wave function based results with those obtained using density functional theory approach we examine the role of fermion-fermion correlation and assess the accuracy of local density approximation based expression for the correlation energy functional.

physics.atm-clus↗

arXiv2013

Ab initio Investigation on Hybrid Graphite-like Structure Made up of Silicene and Boron Nitride

In this work, we report our results on the geometric and electronic properties of hybrid graphite-like structure made up of silicene and boron nitride (BN) layers. We predict from our calculations that this hybrid bulk system, with alternate layers of honeycomb silicene and BN, possesses physical properties similar to those of bulk graphite. We observe that there exists a weak van der Waals interaction between the layers of this hybrid system in contrast to the strong inter-layer covalent bonds present in multi-layers of silicene. Furthermore, our results for the electronic band structure and the density of states show that it is a semi-metal and the dispersion around the Fermi level (E_F) is parabolic in nature and thus the charge carriers in this system behave as \textit{Nearly-Free Particle-Like}. These results indicate that the electronic properties of the hybrid bulk system resemble closely those of bulk graphite. Around E_F the electronic band structures have contributions only from silicene layers and the BN layer act only as a buffer layer in this hybrid system since it does not contribute to the electronic properties near E_F. In case of bi-layers of silicene with a single BN layer kept in between, we observe a linear dispersion around E_F similar to that of graphene. However, the characteristic linear dispersion become parabola-like when the system is subjected to a compression along the transverse direction. Our present calculations show that the hybrid system based on silicon and BN can be a possible candidate for two dimensional layered system akin to graphite and multi-layers of graphene.

cond-mat.mtrl-sci↗

arXiv2013

Influence of periodically modulated cavity field on the generation of atomic-squeezed states

We investigate the influence of periodically time-modulated cavity frequency on the generation of atomic squeezed states for a collection of N two-level atoms confined in a non-stationary cavity with a moving mirror. We show that the two-photon character of the field generated from the vacuum state of field plays a significant role in producing the atomic or spin squeezed states. We further show that the maximum amount of persistent atomic squeezing is obtained for the initial cavity field prepared in the vacuum state.

cond-mat.quant-gas↗

arXiv2012

Silicene Beyond Mono-layers - Different Stacking Configurations And Their Properties

We carry out a computational study on the geometric and electronic properties of multi-layers of silicene in different stacking configurations using a state-of-art abinitio density functional theory based calculations. In this work we investigate the evolution of these properties with increasing number of layers (n) ranging from 1 to 10. Though, mono-layer of silicene possesses properties similar to those of graphene, our results show that the geometric and electronic properties of multi-layers of silicene are strikingly different from those of multi-layers of graphene. We observe that there exist strong inter-layer covalent bondings between the layers in multi-layers of silicene as opposed to weak van der Waal's bonding which exists between the graphene layers. The inter-layer bonding strongly influences the geometric and electronic structures of these multi-layers. Like bi-layers of graphene, silicene with two different stacking configurations AA and AB exhibits linear and parabolic dispersions around the Fermi level, respectively. However, unlike graphene, for bi-layers of silicene, these dispersion curves are shifted in band diagram; this is due to the strong inter-layer bonding present in the latter. For n > 3, we study the geometric and electronic properties of multi-layers with four different stacking configurations namely, AAAA, AABB, ABAB and ABC. Our results on cohesive energy show that all the multi-layers considered are energetically stable. Furthermore, we find that the three stacking configurations (AAAA, AABB and ABC) containing tetrahedral coordination have much higher cohesive energy than that of Bernal (ABAB) stacking configuration. This is in contrast to the case of multi-layers of graphene where ABAB is reported to be the lowest energy configuration.

cond-mat.mtrl-sci↗

arXiv2012

Optical Properties of Graphene-like Two Dimensional Silicene

We study optical properties of two dimensional silicene using density functional theory based calculations. Our results on optical response property calculations show that they strongly depend on direction of polarization of light, hence the optical absorption spectra are different for light polarized parallel and perpendicular to plane of silicence. The optical absorption spectra of silicene possess two major peaks: (i) a sharp peak at 1.74 eV due to transition from pi to pi* states and (ii) a broad peak in range of 4-10 eV due to excitation of sigma states to conduction bands. We also investigate the effect of external influences such as (a) transverse static electric field and (b) doping of hydrogen atoms (hydrogenation) on optical properties of silicene. Firstly, with electric field, it is observed that band gap can be opened up in silicene at Fermi level by breaking the inversion symmetry. We see appreciable changes in optical absorption due to band gap opening. Secondly, hydrogenation in silicene strongly modifies the hybridization and our geometry analysis indicates that the hybridization in silicene goes from mixture of sp^2 + sp^3 to purely sp^3. Therefore, there is no pi electron present in the system. Consequently, the electronic structure and optical absorption spectra of silicene get modified and it undergoes a transition from semi-metal to semiconductor due to hydrogenation.

cond-mat.mes-hall↗

arXiv2010

Density functional theory calculation of ground state energy, dipole polarizability and hyperpolarizability of a confined helium atom

We calculate ground-state energies and densities of a helium atom confined in an impenetrable spherical box within density functional theory. These calculations are performed by variationally solving Kohn-Sham equation with the ground-state orbital expanded in terms of Slater-type orbitals. Using the ground-state densities we then calculate static linear polarizability and nonlinear hyperpolarizability and study their variation with the radius of confinement. We find that polarizability decreases monotonically with decreasing confinement radius and the hyperpolarizability not only decreases but also undergoes a change in sign in the strong confinement regime.

physics.atom-ph↗

arXiv2008

Ab initio studies of structures and properties of small potassium clusters

We have studied the structure and properties of potassium clusters containing even number of atoms ranging from 2 to 20 at the ab initio level. The geometry optimization calculations are performed using all-electron density functional theory with gradient corrected exchange-correlation functional. Using these optimized geometries we investigate the evolution of binding energy, ionization potential, and static polarizability with the increasing size of the clusters. The polarizabilities are calculated by employing Moller-Plesset perturbation theory and time dependent density functional theory. The polarizabilities of dimer and tetramer are also calculated by employing large basis set coupled cluster theory with single and double excitations and perturbative triple excitations. The time dependent density functional theory calculations of polarizabilities are carried out with two different exchange-correlation potentials: (i) an asymptotically correct model potential and (ii) within the local density approximation. A systematic comparison with the other available theoretical and experimental data for various properties of small potassium clusters mentioned above has been performed. These comparisons reveal that both the binding energy and the ionization potential obtained with gradient corrected potential match quite well with the already published data. Similarly, the polarizabilities obtained with Moller-Plesset perturbation theory and with model potential are quite close to each other and also close to experimental data.

physics.atm-clus↗

arXiv2008

Comparison of van der Waals coefficient C$_{6}$ of sodium clusters obtained via spherical jellium background model and all-electron ab-initio method

In this paper we employ two distinct approaches - all-electron \textit{ab initio} method and the spherical jellium background model- within time dependent density functional theory to calculate the long range dipole-dipole dispersion coefficient (van der Waals coefficient) $C_{6}$ of sodium atom clusters containing even number of atoms ranging from 2 to 20 atoms. The dispersion coefficients are obtained via Casimir-Polder relation. All the calculations are carried out with local density approximation for exchange-correlation energy functional. These two sets of results are compared to assess the accuracy of jellium based results and to ascertain the effect of detail ionic structure of the clusters on the van der Waals coefficient.

physics.atm-clus↗

arXiv2008

Time dependent density functional theory calculation of van der Waals coefficient C$_{6}$ of alkali-metal atoms Li, Na, K, alkali dimers Li$_{2}$, Na$_{2}$, K$_{2}$ and sodium clusters Na$_{n}$

In this paper we employ all-electron time dependent density functional theory (TDDFT) to calculate the long range dipole-dipole dispersion coefficient (van der Waals coefficient) $C_{6}$ of alkali-metal atoms Li, Na, K, alkali-metal atom dimers Li$_{2}$, Na$_{2}$, K$_{2}$ and sodium clusters containing even number of atoms ranging from 2 to 20 atoms. The dispersion coefficients are obtained via Casimir-Polder expression which relates it to the frequency dependent linear polarizabilty at imaginary frequencies. The frequency dependent polarizabilities are calculated by employing TDDFT--based complete sum-over-states expressions for the atoms, and direct TDDFT linear response theory for the closed shell dimers and clusters.

physics.atm-clus↗

arXiv2007

Time-dependent density functional theory calculation of van der Waals coefficient of sodium clusters

In this paper we employ all-electron \textit{ab-initio} time-dependent density functional theory based method to calculate the long range dipole-dipole dispersion coefficient (van der Waals coefficient) $C_{6}$ of sodium atom clusters containing even number of atoms ranging from 2 to 20 atoms. The dispersion coefficients are obtained via Casimir-Polder relation. The calculations are carried out with two different exchange-correlation potentials: (i) the asymptotically correct statistical average of orbital potential (SAOP) and (ii) Vosko-Wilk-Nusair representation of exchange-correlation potential within local density approximation. A comparison with the other theoretical results has been performed. We also present the results for the static polarizabilities of sodium clusters and also compare them with other theoretical and experimental results. These comparisons reveal that the SAOP results for C_{6} and static polarizability are quite accurate and very close to the experimental results. We examine the relationship between volume of the cluster and van der Waals coefficient and find that to a very high degree of correlation C_{6} scales as square of the volume. We also present the results for van der Waals coefficient corresponding to cluster-Ar atom and cluster-N_{2} molecule interactions.

physics.atm-clus↗

arXiv2007

Collective oscillations of a Bose-Fermi mixture: Effect of unequal mass of Bose and Fermi particles

We investigate the effect of different mass of a Bose- and a Fermi-particle on the collective oscillations of the degenerate boson-fermion mixtures. In particular we consider the monopole and the quadrupole modes of the oscillations and study their characters and the frequencies by using variational-sum-rule approach. We find that for both the modes there exists a critical value of the ratio of boson-fermion mass below and above which the character and the frequency of the respective modes are significantly different.

cond-mat.other↗

arXiv2006

Collective modes of a quasi two-dimensional Bose condensate in large gas parameter regime

We have theoretically studied the collective modes of a quasi two-dimensional (Q2D) Bose condensate in the large gas parameter regime by using a formalism which treats the interaction energy beyond the mean-field approximation. In the calculation we use the perturbative expansion for the interaction energy by incorporating the Lee, Huang and Yang (LHY) correction term. The results show that incorporation of this higher order term leads to detectable modifications in the mode frequencies.

cond-mat.other↗

arXiv2006

Calculation of ground- and excited-state energies of confined helium atom

We calculate the energies of ground and three low lying excited states of confined helium atom centered in an impenetrable spherical box. We perform the calculation by employing variational method with two-parameter variational forms for the correlated two-particle wave function. With just two variational parameters we get quite accurate results for both ground and excited state energies.

physics.atom-ph↗

arXiv2005

Properties of Trapped Bose gas with vortices in large-gas-parameter regime

We study the properties of the vortex state of a trapped Bose gas in the large-gas-parameter regime. To test validity of the Gross-Pitaevskii theory in this regime for the vortex states we compare the results of the Gross-Pitaevskii and the modified Gross-Pitaevskii calculations for the total energy, the chemical potential, the density profile and the frequency shift of the quadrupole modes of the collective oscillations of the condensate. We find that in the large-gas-parameter regime two calculations give substantially different results for all the properties mentioned above

cond-mat.other↗

arXiv2004

Collective oscillations in two-dimensional Bose-Einstein condensate

We study the effect of lower dimensional geometry on the frequencies of the collective oscillations of a Bose-Einstein condensate confined in a trap. To study the effect of two dimensional geometry we consider a pancake-shaped condensate confined in a harmonic trap and employ various models for the coupling constant depending on the thickness of the condensate relative to the the value of the scattering length. These models correspond to different scattering regimes ranging from quasi-three dimensional to strictly two dimensional regimes. Using these models for the coupling parameter and sum rule approach of the many-body response theory we derive analytical expressions for the frequencies of the monopole and the quadrupole modes. We show that the frequencies of monopole mode of the collective oscillations are significantly altered by the reduced dimensionality and also study the evolution of the frequencies as the system make transition from one regime to another.

cond-mat.other↗

arXiv2004

Calculation of van der Walls coefficients of alkali metal clusters by hydrodynamic approach to time-dependent density-functional theory

In this paper we employ the hydrodynamic formulation of time-dependent density functional theory to obtain the van der Waal coefficients $C_{6}$ and $C_{8}$ of alkali-metal clusters of various sizes including very large clusters. Such calculation becomes computationally very demanding in the orbital-based Kohn-Sham formalism, but quite simple in the hydrodynamic approach. We show that for interactions between the clusters of same sizes, $C_{6}$ and $C_{8}$ sale as the sixth and the eighth power of the cluster radius rsepectively, and approach the respective classically predicted values for the large size clusters.

physics.atm-clus↗

arXiv2002

Elementary excitations of trapped Bose gas in the large-gas-parameter regime

We study the effect of going beyond the Gross-Pitaevskii theory on the frequencies of collective oscillations of a trapped Bose gas in the large gas parameter regime. We go beyond the Gross-Pitaevskii regime by including a higher-order term in the interatomic correlation energy. To calculate the frequencies we employ the sum-rule approach of many-body response theory coupled with a variational method for the determination of ground-state properties. We show that going beyond the Gross-Pitaevskii approximation introduces significant corrections to the collective frequencies of the compressional mode.

cond-mat.mes-hall↗