arXiv subjects

Prasenjit Sen

Publications and source records attributed to Prasenjit Sen.

23 records · Page 2Linked to original sources

arXiv2002

Pentagonal nanowires: a first-principles study of atomic and electronic structure

We performed an extensive first-principles study of nanowires in various pentagonal structures by using pseudopotential plane wave method within the density functional theory. Our results show that nanowires of different types of elements, such as alkali, simple, transition and noble metals and inert gas atoms, have a stable structure made from staggered pentagons with a linear chain perpendicular to the planes of the pentagons and passing through their centers. This structure exhibits bond angles close to those in the icosahedral structure. However, silicon is found to be energetically more favorable in the eclipsed pentagonal structure. These quasi one dimensional pentagonal nanowires have higher cohesive energies than many other one dimensional structures and hence may be realized experimentally. The effect of magnetic state are examined by spin-polarized calculations. The origin of the stability are discussed by examining optimized structural parameters, charge density and electronic band structure, and by using analysis based on the empirical Lennard-Jones type interaction. Electronic band structure of pentagonal wires of different elements are discussed and their effects on quantum ballistic conductance are mentioned. It is found that the pentagonal wire of silicon exhibits metallic band structure.

cond-mat.mtrl-sci↗

arXiv2001

Structure of aluminum atomic chains

First-principles density functional calculations reveal that aluminum can form planar chains in zigzag and ladder structures. The most stable one has equilateral triangular geometry with four nearest neighbors; the other stable zigzag structure has wide bond angle and allows for two nearest neighbors. An intermediary structure has the ladder geometry and is formed by two strands. All these planar geometries are, however, more favored energetically than the linear chain. We found that by going from bulk to a chain the character of bonding changes and acquires directionality. The conductance of zigzag and linear chains is 4e^2/h under ideal ballistic conditions.

cond-mat.mtrl-sci↗

arXiv2001

Te covered Si(001): a variable surface reconstruction

At a given temperature, clean and adatom covered silicon surfaces usually exhibit well-defined reconstruction patterns. Our finite temperature ab-initio molecular dynamics calculations show that the tellurium covered Si(001) surface is an exception. Soft longitudinal modes of surface phonons due to the strongly anharmonic potential of the bridged tellurium atoms prevent the reconstruction structure from attaining any permanent, two dimensional periodic geometry. This explains why experiments attempting to find a definite model for the reconstruction have reached conflicting conclusions.

cond-mat.mtrl-sci↗

arXiv2000

Simulation of Flux Lines with Columnar Pins: Bose Glass and Entangled Liquids

Using path integral Monte Carlo we simulate a 3D system of up to 1000 magnetic flux lines by mapping it onto a system of interacting bosons in (2+1)D. With increasing temperature we find a first order melting of flux lines from an ordered solid to an entangled liquid signalled by a finite entropy jump and sharp discontinuities in the defect density and the structure factor $S({\bf G})$ at the first reciprocal lattice vector. In the presence of a small number of strong columnar pins, we find that the crystal is transformed into a Bose glass phase with patches of crystalline order nucleated around the trapped vortices but with no overall positional or orientational order. This glassy phase melts into a defected entangled liquid through a continuous transition.

cond-mat.stat-mech↗

arXiv1998

Magnetic impurities in Mott-Hubbard antiferromagnets

A formalism is developed to treat magnetic impurities in a Mott-Hubbard antiferromagnetic insulator within a representation involving multiple orbitals per site. Impurity scattering of magnons is found to be strong when the number of orbitals N' on impurity sites is different from the number N on host sites. The impurity-scattering-induced softening of magnon modes leads to enhancement in thermal excitation of magnons, and hence to a lowering of the Neel temperature in layered or three dimensional systems. Weak impurity scattering of magnons is obtained in the case N'=N, where the impurity is represented in terms of modified hopping strength, and a momentum-independent, multiplicative renormalization of magnon energies is obtained. Split-off magnon modes are obtained when the impurity-host coupling is stronger, and implications are discussed for two-magnon Raman scattering. The mapping between antiferromagnets and superconductors is utilized to contrast formation of impurity-induced states.

cond-mat.str-el↗