Name Dr.

Anjali Kshirsagar
Qualification M.Sc. Ph.D. (Physics)
Designation Reader

Computational Condensed
Specialization Matter Physics
[email protected]
Email t.in
Phone 020 25699072 extn 317

1 Education
Course Institution Year
Holkar Science
College, Devi
Ahilya
VishwaVidyalay,
1 B.Sc. Indore 1976
Department of
Physics,
University of
2 M.Sc. (Physics) Pune, Pune 1978
Department of
Physics,
University of
3 Ph.D. (Physics) Pune, Pune 1985

2 Career Profile
Organisation / Institution Designation Duration
1 Department of Physics, University
Joined
of Pune,
as a Lecturer,
Pune sincecurrently
1986 working as a Reader
2
3

3 Teaching Experience (Subjects/Courses Taught) 22 yrs

Methods of Mathematical Physics, Quantum Mechanics, Numerical Analysis, Statistical Mec
4 Research Interests / Specialization
Electronic Structure of Bulk and Nanostructures, Materials Modeling
5 Honors & Awards
Senior Group Associate of Abdus Salam International Centre for Theoretical Physics, Trieste
6 Publication - Books, Journals, Articles
Year of Publication Title Co-Author
 V.S. Purohit,
S. Dey,
Somesh Kr.
Bhattachary
ECR plasma a,C.V.
assisted Dharmadhik
deposition of zinc ari and S.V.
1 2008 nanowires Bhoraskar
Electronic
structure of GaN Nandan
codoped with Mn Tandon,
2 2008 and Cr G.P. Das

Passivation of Somesh K.
CdTe clusters : A Bhattachary
3 2008 first principle study a

Empirical pseudo-
potential studies
on electronic
structure of
semiconducting Neelesh
2008 quantum dots Kumbhojkar

How cationic gold

clusters respond
to a single sulfur Hagos
2007 atom W.Ghebriel

Adsoption of
molecular
hydrogen and
hydrogen sulphied Hagos
2007 on Au cluster W.Ghebriel
Ab initio
calculations of the
structural and
electronic Somesh K.
properties of Bhattachary
2007 CdTe clusters a
Electronic
structure of diluted
magnetic
semiconductor Nandan
Ga1-xMnxN and Tandon,
2006 Ga1-xCrxN G.P. Das
 Manoj K.
Harbola,
Momentum-space Rajendra R.
properties from Zope,
coordinate-space Rajeev K.
2005 electron density Pathak
Optical properties
of II-VI
semiconducting Neelesh
2001 quantum dots Kumbhojkar
Neelesh
Kumbhojkar
, V.V.
Photophysical Nikesh,
properties of ZnS Shailaja
2000 nanocrysta Mahamuni

Full-potential
LAPW calculation
of electron Tunna
momentum Baruah,
distribution of Rajendra R.
2000 ferromagnetic Ni Zope
Full-potential
LAPW
calculations of
electron
momentum Tunna
density and Baruah,
related properties Rajendra R.
1999 of Li Zope

Density functional
approach to one Tunna
positron and Baruah,
neutral atom Rajeev K.
1997 bound state Pathak
Leading
corrections to the
Compton profiles
beyond the
impulse Rajendra R.
approximation : Zope,
second-order Rajeev K.
1995 correction Pathak,
 Shailaja
Mahamuni,
B.S.
Bendre,
Tunna
Baruah,
S.S. Joshi,
Evidence of size A.G.
independent Bedekar,
electronic S.F. Patil, P.
structure : BaO Singh, K.
particles in Maiti, D.D.
1996 nanosize regime Sarma
Tunna
Baruah,
Rajendra R.
Positron binding : Zope,
A positron density Rajeev K.
1994 viewpoint Pathak
Leading
corrections to
atomic impulse-
approximation Rajeev K.
Compton profiles : Pathak,
A density Ruth Ho
functional meyer, Ajit
1993 approach J. Thakkar
Shailaja
Mahamuni,
Ali Azam
Khosravi,
Manisha
Kundu,
Anjali
Bedekar,
D.B.
Avasare,
Prabhat
Thiophenol- Singh and
capped ZnS S.K.
1993 quantum dots Kulkarni
Present status of
the Compton V.
profile calculation Sundararaja
in transition n, D.G.
1990 metals Kanhere,

Two-component
density functional D.G.
theory of positron Kanhere,
binding to Vasudha
1989 negative ions Bhamre,
 Fourier transform
of momentum D.G.
density in Pd and Kanhere,
1989 PdH R.M. Singru,
B.K.
Sharma,
Anil Gupta,
Hanuman
Singh, S.
Perkki¨o,
Compton profile of D.G.
1988 Palladium Kanhere,

Two photon
momentum
density and
angular correlation
of positron
annihilation D.G.
radiation in Pd Kanhere,
1986 and PdH R.M. Singru

Calculation of 1D-
and 2D-angular D.G.
correlation curves Kanhere,
1985 in Pd and PdH R.M. Singru
Electron
momentum D.G.
distribution in Pd
Kanhere,
1985 and PdH R.M. Singru
Alfredo M.
Simas,
Vedene H.
Momentum space Smith, Jr.,
properties of William M.
1983 atoms Westgate
Compton profiles
for neon and P.V. Panat,
argon from XD.G.
1982 wavefunctions Kanhere
Sushama
Joag,
Book for Science Ramesh
for Class IX of Patil,
Secondary Board Badrinaraya
2006 of Maharashtra n Kabra
Sushama
Joag,
Book for Science Manisha
for Class X of Kulkarni,Sak
Secondary Board haram
2007 of Maharashtra Aghav
 Physics Book for
Class XII of
2007 Central Board

7 Publication - Conference Presentations

1. Theme Meeting on Materials Modeling @ Different Length Scales (MMM-2006) held at Bhabha Atomic Research
2. Round Table Meeting on the Science of Processing Plasmas held at Bhabha Atomic Research Centre (BARC), M
3. Meeting on Condensed Matter Physics held at S. N. Bose National Centre for Basic Science (SNBNCBS), Kolkat
4. First Conference of Asian Consortium for Computational Materials Science held at Bangalore, India during Novem
5. National Conference on Science & technology of Nanomaterials & Clusters held at Bhopal, India during Novembe
6. SERC school on Electronic Structure Calculations held at SNBNCBS, Kolkata, India during November 15-19, 199
7. Conference on Electronic Structure and Physics of Materials held at SNBNCBS, Kolkata, India during November
8. Workshop on Novel Directions in Quantum Mechanics and Materials Science held at Department of Physics, Uni
9. Workshop on The Physics of the Electronic Behavior in Core Region : all-electron LAPW Electronic Structure Cal
10. Fourth International Conference on Nanostructured Materials (NANO 98) held at Stockholm, Sweden during Jun
11. APW calculation of positron angular correlation in Pd and PdH, Paper presented at the Sixth International Confe
12. Discussion Workshop on Electronic Structure and Phase Stability of Alloys held at SNBNCBS, Calcutta, India du
13. Sixth International Conference on Positron Annihilation held at Fort Worth, Texas, USA during April 3-7, 1982.

8 Professional Societies Memberships

* Member and Chartered Physicist, Institute of Physics (UK)
* Life member of Indian Physics Association
* Life member of Indian Association of Physics Teachers
* Life member of Marathi Vidyan Parishad, a body with about 1000 life members, working for Science in Stat
* Member of the Third World Organization for Women Scientists.

9 Public Service / University Service / Consulting Activity

10 Projects (Major Grants / Collaborations)

1. Coordinated Research Project on Spintronics funded by Board of Research in Nuclear Sciences, Govern
2. Tight Binding Molecular Dynamics Simulations for Semiconductor Nanocrystals funded by Department o
3. Feasibility study of tailoring of Diluted Magnetic Semiconductor (DMS) materials with Tc around room tem
4. Electronic Structure of Doped Semiconductor Nanoclusters funded by University of Pune. Duration : Jun
5. Feasibility Study of Nanoaluminium in HTPB and DOA Matrix funded by Armament Research Board, DRD
6. Electronic Structure of Diluted Magnetic Semiconductor Cd1-xMnxTe funded by Board of Research in Nuc
7. Highly Accurate Studies of Electron momentum distributions in simple metals and their compounds , fun
8. Electron Momentum Distributions in Transition Metals and Their Compounds , funded by University Gran
9. Electronic structure of 2-D array of GaAs nanocrystals , funded by Board of Research in Nuclear Sciences
10. Size dependence of the electronic structure of II VI semiconductor quantum dots : experiment and theor
11. Car-Parrinello method of molecular dynamics with augmented plane wave basis set , funded by Departm
12. Some investigations on atoms, molecules and solids in position and momentum spaces using reduced,

11 Other Details
(a) Research Supervised
Ph. D.s awarded :
1. “LAPW studies of Electron Momentum Distributions and Related Properties in Solids” , Tunna Baruah, degree a
2. “Studies on Atomic Systems in Coordinate and Momentum Spaces within Density Functional based Theories” ,
3. “Studies of Size Dependence of the Electronic Structure of Semi-conducting Quantum Dots” , Neelesh Kumbho
4. “Synthesis and Characterization of Zinc Oxide Quantum Dots” , Bhausaheb Bendre, degree awarded in October

5. “Density Functional
Study of Electronic
and Structural
Properties of
Different Gold Cluster-
complexes”, Hagos
W. Ghebriel, from
Ethiopia, degree
awarded in October,
2008.

M.Phil.s awarded :
1. “Positron Binding with Atoms and Ions”, Tunna Baruah, degree awarded in March, 1995
2. “Electronic Structure Studies of very small Clusters of ZnS”, Sanjay Shete, degree awarded in November, 1998
3. “Electronic
Structure and
Geometries of Small
Mnx and Mnx S
Clusters”, Meena
Vidhale, degree
awarded in
December, 2007

Ph. D.s ongoing

1. “Studies of Electronic structure and Magnetism in Transition Metal Doped GaN and CdTe” : Nandan Tandon
2. “Density Functional and Tight Binding Simulation Studies of II-VI Semiconductor Clusters” : Somesh Bhattachar
3. “Realistic Tight Binding and First Principles Calculations for CdS Clusters” : Prajakta Deodhar
4. “Molecular Dynamics of Nanoclustures” : Dattatraya Lalsare
5. “Electronic Structure and Optical Properties of Semiconductor Nanocrystals” : Heyder Ali Shafiei Gol

Research Interests / Specialization

I have expertise in computational condensed matter physics with focus on electronic structure methods based on

A brief description of some of the work follows : (a) Plane Wave Psuedopotential method for clusters : Currently w

We have studied the smallest cage-like structure of Cd9S9 doped with varying number of Mn atoms. The smallest

We have investigated small neutral and cationic gold clusters to understand their fragmentation path ways and ad
(b) Tight Binding Theory for Semiconductor nanostructures : Tight Binding (TB) program package is currently being

(c) Diluted Magnetic Semiconductors : Diluted magnetic semiconductors (DMS) are expected to play an important

Co-doping ofMn and Cr, which incorporates the salient features typical of both transition metal atoms has been tr

(d) Electron Momentum Distributions and Compton Scattering Studies Interest in Compton scattering research ha

Extension

I have been actively working for popularization of science especially physics and computer science amongst schoo

I write scientific articles at popular level in newspapers in regional languages, write scripts for science programme
 Details

Gold Medalist, Third in

the Order of Merit in the
University

nics, Numerical Analysis, Statistical Mechanics,Solid State Physics

terials Modeling

al Centre for Theoretical Physics, Trieste, Italy

Book/Journal/Article
Nucl. Inst. Methods in Phys. Res. B 266, p. 4980

Phys. Rev. B 77, p. 205206

Eur. Phys. J. D 48, p. 355

Bull. Mater. Sc. 31, p. 297 Special issue on Nanoscience and Nanotechnology

J. Chem. Phys. 127, p. 224708

J. Chem. Phys. 126, p. 244705

Phys. Rev. B 75, p. 035402

J. Phys. : Condens. Matter 18, p. 9245

J. Chem. Phys. 122, p. 204110

In a book Science and Technology of Nanostructured Materials, edited by B.K. Rao, S.M. Bose, M.P. Das and S.N. Sahu, Publis

J. Appl. Phys. 88, p. 6260

Phys. Rev. B 62, p. 16435

Phys. Rev. B 60, p. 10770

Phys. Rev. A 55, p. 1518

Chem. Phys. Lett. 242,

p. 555
NanoStructured Materials 7, p. 557

Phys. Rev. A 50, p. 2192

Phys. Rev. A 48, p. 2946

J. Appl. Phys. 73, p. 5237

in Positron Annihilation and Compton Scattering edited by B.K. Sharma, P.C. Jain and R.M. Singru, Published by Omega Scient

Chem. Phys. Lett. 160, p. 526

in Positron Annihilation edited by L. Dorikens-Vanpraet, M. Dorikens and D. Segers and published by World Scientific Co., p. 23

Phys. Rev. B 37,p. 6821

Phys. Rev. B 34, p. 853

in Positron Annihilation edited by P.C. Jain, R.M. Singru and K.P. Gopinathan, Published by World Scientific Co., p. 294.

Phys. Rev. B 31, p. 6415

Int. J. Quantum Chem. vol. XXIII,p. 811

J. Phys. B 13, p. 3075

 Produced and published by National Council for Education Research and Training of Government of India

-2006) held at Bhabha Atomic Research Centre (BARC), Mumbai during October 12-14, 2006.
abha Atomic Research Centre (BARC), Mumbai during July 6-7, 2006
re for Basic Science (SNBNCBS), Kolkata, India during March 10-11, 2006.
ce held at Bangalore, India during November 29 - December 1, 2001
rs held at Bhopal, India during November 23-25, 2000.
olkata, India during November 15-19, 1999.
BNCBS, Kolkata, India during November 21-22, 1999.
ence held at Department of Physics, University of Pune, India during December 7-17, 1998.
-electron LAPW Electronic Structure Calculations held at AS ICTP, Trieste, Italy during June 22 - July 4, 1998.
8) held at Stockholm, Sweden during June 14-19, 1998.
resented at the Sixth International Conference on Positron Annihilation held at Fortworth, Texas, USA in April, 1982.
oys held at SNBNCBS, Calcutta, India during April 23-26, 1996
rth, Texas, USA during April 3-7, 1982.

members, working for Science in State language.

Research in Nuclear Sciences, Government of India. This is a unique project funded by BRNS and involves 10 persons from 6 differ
Nanocrystals funded by Department of Science & Technology, Government of India, Duration : June, 2005 to June, 2008.
MS) materials with Tc around room temperature funded by ISRO-UoP Space Technology Cell, University of Pune. Duration : Augus
d by University of Pune. Duration : June 2006 to June 2008.
d by Armament Research Board, DRDO, Government of India. Duration : November, 2004 to March, 2006.
e funded by Board of Research in Nuclear Sciences, Government of India under the BARC-PU MoU, August, 2003 to August, 2008.
ple metals and their compounds , funded by University Grants Commission, Government of India under the Re- search Award sch
mpounds , funded by University Grants Commission, Government of India. Duration : April, 1999 to December, 2001.
Board of Research in Nuclear Sciences, Government of India. Duration : June, 1995 to June, 1998.
quantum dots : experiment and theory , funded by Department of Science & Technology, Government of India. Duration : April, 19
ne wave basis set , funded by Department of Science & Technology, Government of India. Duration : October, 1993 to June, 1996.
nd momentum spaces using reduced, first order atomic and molecular density matrices , funded by University Grants Commission
erties in Solids” , Tunna Baruah, degree awarded in February, 2000.
hin Density Functional based Theories” , Rajendra Zope, degree awarded in March, 1999. (coguide)
cting Quantum Dots” , Neelesh Kumbhojkar, degree awarded in April, 2002.
heb Bendre, degree awarded in October, 2003. (co-guide)

d in March, 1995
e, degree awarded in November, 1998

ed GaN and CdTe” : Nandan Tandon

nductor Clusters” : Somesh Bhattacharya
” : Prajakta Deodhar

stals” : Heyder Ali Shafiei Gol

n electronic structure methods based on density functional theory to study condensed matter. The work carried out till now is based on st

otential method for clusters : Currently we have been performing density functional based calculation using ab initio pseudopotentials (PA

ying number of Mn atoms. The smallest stable stoichiometric cage-like structure Cd9S9 of CdnSn is found to have enough space to dope a

nd their fragmentation path ways and adsorption. Minimum energy structures of neutral and cationic Au(0/+) n (n = 1 - 8) are found to be
 (TB) program package is currently being developed. Computationally, it lies between the first principles methods and empirical methods

DMS) are expected to play an important role in spintronics , an upcoming field which exploits both the spin and the charge degrees of fre

both transition metal atoms has been tried to tailor a suitable system for DMS applications. This is the first such study in GaN and it propo

erest in Compton scattering research has been revived in last 6-8 years due to availability of better experimental resolutions for measurin

cs and computer science amongst school and college students since 1979. I have worked as an Executive Committee member in various c

ges, write scripts for science programmes at All India Radio and deliver lectures on topics of current interest in physics in English or region
M.P. Das and S.N. Sahu, Published by Nova Publishers
gru, Published by Omega Scientific Pub.
ed by World Scientific Co., p. 236.

ld Scientific Co., p. 294.

olves 10 persons from 6 different institutes in the country. The aim is to make substantial contribution in the field of spintronics fr
2005 to June, 2008.
sity of Pune. Duration : August, 2007 to August, 2008.

August, 2003 to August, 2008.

der the Re- search Award scheme. Duration : March, 2002 to March, 2005.
December, 2001.

nt of India. Duration : April, 1994 to December, 1997.

October, 1993 to June, 1996.
University Grants Commission, Government of India. Duration : March, 1992 to March, 1995.
rried out till now is based on state-of-the-art first-principles methods to study real-space and momentum space properties for atoms and

g ab initio pseudopotentials (PAW / USPP) to simulate the lowest energy structures of II-VI semiconductor clusters and noble metal cluste

o have enough space to dope atoms endohedrally. Single Mn doped cage is formed with a magnetic moment of 5 muB but bi-doped endo

/+) n (n = 1 - 8) are found to be two-dimensional. The lowest energy structures of neutral gold clusters are planner after H2 or H2S adsorp
ethods and empirical methods but is preferred for accuracy as it takes into account explicitly the quantum mechanical electronic interacti

n and the charge degrees of freedom of an electron. However, the current devices based on DMS are functional only at low temperatures

t such study in GaN and it proposes a better possible spintronics material with known band gap and Tc. The study can provide impetus for

mental resolutions for measuring the electron momentum distributions and increased computational power in recent years. We have emp

ommittee member in various capacities for the Indian Physics Association since 1979. We also coordinate various activities for physics tea

t in physics in English or regional languages for students and teachers in schools and colleges.
tion in the field of spintronics from India both in Basic understanding of the materials involved and in device applications.
m space properties for atoms and solids. Many of the necessary program packages for the work have been developed in my research gro

or clusters and noble metal clusters. These materials display unusual structural and electronic properties for lower dimensions. In II-VI sem

ment of 5 muB but bi-doped endohedral cage is unstable. We substitutionally doped the cage with n Mn atoms with n = 1-9. Mn substitu

re planner after H2 or H2S adsorption but the cationic gold clusters transform into three-dimensional structures at n = 7 and at n = 3 for c
um mechanical electronic interaction of the system. TB approach is suitable for handling large systems compared to methods based on pla

nctional only at low temperatures as a consequence of their low Curie temperatures (Tc). The key for achieving practical applications of s

The study can provide impetus for experiments to make tailor-made materials for device applications.

wer in recent years. We have employed Full potential LAPW method to calculate the Compton profiles (CP) and positron angular correlati

te various activities for physics teachers outside our Department to promote physics teaching. The activities of the Association's Pune Cha
d in device applications.
een developed in my research group.

s for lower dimensions. In II-VI semiconductor clusters surface reconstruction, formation of cleavage planes and doping of transition meta

n atoms with n = 1-9. Mn substituting S is found to be a less favorable geometry than Cd substitution. On the other hand, substitutional d

ructures at n = 7 and at n = 3 for cationic clusters of gold with sulfur. The adsorbed molecules get adjusted such that their centers of mass
ompared to methods based on plane wave basis. For nano clusters, which lack periodicity of the lattice, a real space electronic structure c

chieving practical applications of such devices is to synthesize high-Tc ferromagnetic DMS and consequently to understand the origin of th

CP) and positron angular correlation curves in Li, Fe, Ag etc. Our results agree with the available experimental results after applying the La

ities of the Association's Pune Chapter gained momentum during my tenure as a Secretary and the association is now recognized and app
nes and doping of transition metal impurity atoms are other interesting properties. The HOMOLUMO gap for these clusters can be tuned

n the other hand, substitutional doping is energetically favored than endohedral doping for n = 1. The magnetic moment of the cage is 5n

ed such that their centers of mass lie on the plane of the gold cluster. Hydrogen sulphide adsorbed clusters with odd number of gold atom
 a real space electronic structure calculation is recommended. More realistic sp3d5 basis with nearest and next nearest interactions includ

ntly to understand the origin of the ferromagnetism in DMS. First principles electronic structure calculations are warranted to make defin

mental results after applying the Lam-Platzman correction. Inclusion of GGA is found to have significant e ect on the spin momentum dens

ciation is now recognized and appreciated even outside the physics community. I was instrumental in installing various awards for under-
ap for these clusters can be tuned by changing the shape, size and by doping impurities. These also constitute important materials from d

agnetic moment of the cage is 5n µB up to n = 7. For larger values of n, the magnetic interactions decrease the total magnetic moment of

ters with odd number of gold atoms are more stable than the neighboring even n clusters. Such studies are important since nano gold wir
nd next nearest interactions included is employed to study medium sized clusters of II-VI semiconductors.

ions are warranted to make definitive statements re warranted to make definitive statements

e ect on the spin momentum density in Ni, magnetic Compton profiles are compared with experiments. Recently, Compton scattering exp

stalling various awards for under-graduate, post-graduate and research students and college teachers through the Association.
titute important materials from device application point of view viz. LEDs, sensors etc. Analysis of the structural properties is important to

ase the total magnetic moment of the cluster. Doping with other transition metal atoms also depicts similar results.

are important since nano gold wires are used in connections for nano devices and gold clusters are also known to be good catalysts in cer
Recently, Compton scattering experiments have been carried out at low-temperatures and with low incident energies for Li. We have calc

hrough the Association.

 ructural properties is important to understand the evolution of the geometric structure. The initial geometries of nonstoichiometric cluste

milar results.

known to be good catalysts in certain reactions. Density of states and charge density analyses together help to qualitatively understand e
dent energies for Li. We have calculated temperature-dependent CP. A comparison with experiments brings out the importance of such s
metries of nonstoichiometric clusters were considered as fragments of the bulk with Td symmetry. It was observed that up

help to qualitatively understand electron transport in clusters, this is useful in single electron devices and in sys
rings out the importance of such studies. We have extended the state-of-the-art band structure code to calculate the CP and the code is b
s observed that up
calculate the CP and the code is bei