Related papers: Electronic structure of random binary alloys : an …
We present here an augmented space recursive technique in the k-representation which include diagonal, off-diagonal and the environmental disorder explicitly : an analytic, translationally invariant, multiple scattering theory for phonons…
Off-stoichiometric alloys exhibit partial disorder, in the sense that only some of the sublattices of the stoichiometric ordered alloy become disordered. This paper puts forward a generalization of the augmented space recursion (ASR)…
In this communication we have studied the electronic structure, magnetic and optical properties of bcc \fecr alloys in the ferromagnetic phase. We have used the augmented space recursion technique coupled with tight-binding linearized…
We present here an efficient method which systematically reduces the rank of the augmented space and thereby helps to implement augmented space recursion for any real calculation. Our method is based on the symmetry of the Hamiltonian in…
In this communication we propose the use of the Augmented Space Recursion as an ideal methodology for the study of electronic and magnetic structures of rough surfaces, interfaces and overlayers. The method can take into account roughness,…
We present here a formulation for the calculation of the configuration-averaged optical conductivity in random alloys. Our formulation is based on the augmented-space theorem introduced by one of us [A. Mookerjee, J. Phys. C: Solid State…
A first principles density functional based linear response theory (the so called Density Functional Perturbation theory \cite{dfpt}) has been combined separately with two recently developed formalism for a systematic study of the lattice…
Combining the augmented space representation for phonons with a generalized version of Yonezawa-Matsubara diagrammatic technique, we have set up a formalism to seperate the coherent and incoherent part of the total intensity of thermal…
A reciprocal space formulation of the Cluster Variation is used in order to extract effective pair interactions in alloys from experimental short-range order diffuse intensities. The method is applied to the analysis of the short range…
We present a real-space formulation for calculating the electronic structure and optical conductivity of such random alloys based on the Kubo-Greenwood formalism interfaced with the augmented space recursion (ASR) [A. Mookerjee, J. Phys. C:…
Motivated by new capabilities to realise artificial gauge fields in ultracold atomic systems, and by their potential to access correlated topological phases in lattice systems, we present a new strategy for designing topologically…
Atomic-resolution imaging with scanning transmission electron microscopy is a powerful tool for characterizing the nanoscale structure of materials, in particular features such as defects, local strains, and symmetry-breaking distortions.…
We present a general framework for inverse design of nanopatterned surfaces that maximize spatially averaged surface-enhanced Raman (SERS) spectra from molecules distributed randomly throughout a material or fluid, building upon a recently…
Reconfigurable distributed antennas and reflecting surface (RDARS) has emerged as a promising architecture for communication and sensing performance enhancement. In particular, the new selection gain can be achieved by leveraging the…
We have studied the problem of phase stability in NiPt alloy system. We have used the augmented space recursion based on the TB-LMTO as the method for studying the electronic structure of the alloys. In particular, we have used the…
We have carried out numerical simulations of strongly gravitating systems based on the Einstein equations coupled to the relativistic hydrodynamic equations using adaptive mesh refinement (AMR) techniques. We show AMR simulations of NS…
A scattering method is used to calculate the surface band structure of Al(111) from 8.6 eV below the Fermi level to 9 eV above it. This method has rarely been implemented previously. The complete complex bulk and surface band structure is…
The ground state equilibrium properties of copper-gold alloys have been explored with the state of art random phase approximation (RPA). Our estimated lattice constants agree with the experiment within a mean absolute percentage error…
Rotating Synthetic Aperture Radar (ROSAR) can generate a 360$^\circ$ image of its surrounding environment using the collected data from a single moving track. Due to its non-linear track, the Back-Projection Algorithm (BPA) is commonly used…
We present an approach for the calculation of spin density distributions for molecules that require very large active spaces for a qualitatively correct description of their electronic structure. Our approach is based on the density-matrix…