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G P Srivastava - Research interests
My research has concentrated on theoretical and computational studies
of the physics of phonons and electrons in crystalline solids,
surfaces and nano-structures. I have collaborated with various
physicists, both experimentalists and theorists, of international
reputation. This has led to over 390 publications, including two
postgraduate books entitled The Physics of
and Theoretical Modelling of
Current areas of research
Phonon Engineering of Nanocomposite Thermoelectric Materials
Thermoelectricity (TE) is the process of generating either electricity
from heat engines or heating devices from electricity. Examples of
modern TE applications include portable refrigerators, beverage
coolers, electronic component coolers, infrared sensing, etc. Possible
future applications of TE devices include efficient conversion of
waste heat (e.g. from waste and during powering of vehicles, etc) into
usable energy, in improving the efficiency of photovoltaic cells, etc.
It is being realised that material choice with reduced dimensionality
is a prudent strategy for increasing the TE figure-of-merit (ZT)
relative to bulk values. It is further believed that significant
enhancement in ZT can be achieved by producing huge reduction in the
lattice (phonon) thermal conductivity by fabricating 'nanocomposites'
(in the form of superlattices, nanowired embedded matrices of larger
dimensions, or nanodots embedded in matrices of larger dimensions).
We are making a systematic theoretical investigations of this aspect
by considering Si-based, Bi2Te3-based and PbTe-based nanocomposites.
Our aim is to establish trends and criteria for the development of
polarisation gaps as well as total band gaps in the phonon spectrum of
1D, 2D and 3D nanophononic semiconductor systems. These studies are
made by employing a combination of the adiabatic bond charge model and
the DFT-based first-principles pseudopotential method. We are
developing a theory of phonon-defect and phonon-phonon interactions,
and of phonon conductivity in such systems. These investigations are
based on a combination of anharmonic elastic continuum theory,
time-dependent perturbation theory, and a model relaxation time
approach for the solution of the phonon Boltzmann equation. Project
support: Leverhulme Trust.
We are working on studies of the structural (equilibrium atomic
positions), electronic states, phonon modes, phonon interactions, and
thermal conductivity of semiconductor nanomaterials, such as wires and
superlattices. Theoretical methods employed include the adiabatic
bond charge model, the DFT-based first-principles pseudopotential
method, a model relaxation time theory for thermal conductivity.
We investigate equilibrium atomic geometry, stable structural shapes,
electronic states, magnetic properties, phonon modes, and phonon
lifetimes in graphene systes including monolayer graphene, bilayer
graphene, multilayer graphene, graphite, and graphene nanoribbons.
Theoretical methods include a combination of the DFT-based
first-principles pseudopotential method, and an anharmonic elastic
continuum theory. Collaborator: Dr. R. H. Miwa (University of
We make first-principles studies of adsorption and reactions on solids
surfaces. (a) Atomic geometry, electronic states and phonon
dispersion relations of clean semiconductor and metal surfaces.
Collaborator: Professor H. M. Tutuncu (Sakarya University, Turkey).
(b) Adsorption of atoms on III-V(001) surfaces. (c) Molecular
adsorption on Si(111). Collaborators: Professor A. B. McLean
(Queen's University, Canada) and Dr. R. H. Miwa (University of
Uberlandia, Brazil). (d) Molecular adsorption on Si(100).
Collaborator: Dr. M. Shimomura (Shizuoka University, Japan). (e)
Dilute magnetic systems - atomic adsorption on III-V(110).
Collaborator: Dr. M. Migliorato (Manchester University).
First-principles studies of ground-state properties, electronic
structure, lattice dynamics, electron-phonon interactions in the
context of BCS theory of superconductivity. Collaborator: Professor
H. M. Tutuncu (University of Sakarya, Turkey).
Anharmonic phonon interactions; Theory of lattice thermal
conductivity; Empirical pseudopotential method for electronic band
structure of semiconductors; Pseudopotential theory of deep impurities
First-principles studies of atomic geometry, reconstrction and
electronic structure of solids and semiconductor surfaces using the
planewave pseudopotential method and the Density Function theory;
Development of the pseudopotential-DFT and a simple GW theory and
computer codes; Formulation and use of Broyden's Jacobian update
method for accelerated self-consistent calculations.
Development of theory and computer codes for lattice dynamical studies
(i.e. phonon dispersion relations and phonon eigen displacements) of
semiconductors and their surfaces using the adiabatic bond charge
model and the first-principles pseudopotential method.
First-principles studies of surface adsorption and reactions.
First-principles studies of lattice dynamics using the pseudopotential
method and the density functional scheme, to carry out full lattice
dynamics of bulk, surfaces, and nanostructures. Application of our
previously developed theory of anharmonic interactions and lattice
thermal conductivity to nanostructures.
A brief description of my past research projects is available below.