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**(i) Research papers published in full**

- First-principles study of CaCu3B4O12 (B=Co, Rh, Ir)

Swarnakamal Mukherjee, Soumyajit Sarkar and T. Saha-Dasgupta

Journal of Materials Science , 47, (2012) - Interplay of localized and itinerant character of Ru
ions: Tl2Ru2O7 versus Hg2Ru2O7

Santu Baidya, Soumyajit Sarkar, T. Saha-Dasgupta, and D. D. Sarma

Phys. Rev. B 86, 125117 (2012) - Effects of shape and composition on the properties of
CdS nanocrystals

Soumendu Datta, Mukul Kabir, and Tanusri Saha-Dasgupta

Phys. Rev. B 86, 115307 (2012) - Signature of an antiferromagnetic metallic ground
state in heavily electron-doped Sr2FeMoO6

Somnath Jana, Carlo Meneghini, Prabuddha Sanyal, Soumyajit Sarkar, Tanusri Saha-Dasgupta, Olof Karis, and Sugata Ray

Phys. Rev. B 86, 054433 (2012) - Pressure and Temperature Control of Spin-Switchable
Metal-Organic Coordination Polymers from Ab Initio
Calculations

K. Tarafder, S. Kanungo, P. M. Oppeneer, and T. Saha-Dasgupta

Phys. Rev. Lett. 109, 077203 (2012) - First-principles study of magnetoelastic effect in
the difluoride compounds MF2 (M=Mn, Fe, Co, Ni)

Hena Das, Sudipta Kanungo, and T. Saha-Dasgupta

Phys. Rev. B 86, 054422 (2012) - Multiferroic FeTe2O5Br: Alternating spin chains with
frustrated interchain interactions

M. Pregelj, H. O. Jeschke, H. Feldner, R. Valentí, A. Honecker, T. Saha-Dasgupta, H. Das, S. Yoshii, T. Morioka, H. Nojiri, H. Berger, A. Zorko, O. Zaharko, and D. Arčon

Phys. Rev. B 86, 054402 (2012) - Effect of A cation on magnetic properties of double
perovskite compounds: From ferromagnetic Ca2CrSbO6 to
antiferromagnetic Sr2CrSbO6

Santu Baidya and T. Saha-Dasgupta

Phys. Rev. B 86, 024440 (2012) - Magnetic properties of PdAs2O6: A dilute spin system
with an unusually high Néel temperature

M. Reehuis, T. Saha-Dasgupta, D. Orosel, J. Nuss, B. Rahaman, B. Keimer, O. K. Andersen, and M. Jansen,

Phys. Rev. B**85**, 115118 (2012). - Das et al. Reply

Hena Das, G. Sangiovanni, A. Valli, K. Held, and T. Saha-Dasgupta,

Phys. Rev. Lett.**108**, 129702 (2012). - Visualizing frozen point defect tracks in
Fe-containing olivines

S. Chatterjee, T. Saha-Dasgupta and S. Sengupta

Euro Phys. Lett 98, 29001 (2012). - Orbital ordering in FeV2O4: Spinel with two orbitally
active sites

Soumyajit Sarkar and T. Saha-Dasgupta

Phys. Rev. B 84, 235112 (2011) - Electronic and magnetic structures of bilayer
La3Ni2O6 and trilayer La4Ni3O8 nickelates from first
principles

Soumyajit Sarkar, I. Dasgupta, Martha Greenblatt, and T. Saha-Dasgupta

Phys. Rev. B (Rapid Commun) 84, 180411 (2011) - Substantial reduction of Stone-Wales activation
barrier in fullerene

Mukul Kabir, Swarnakamal Mukherjee, and Tanusri Saha-Dasgupta

Phys. Rev. B 84, 205404 (2011) - Size Control of Charge-Orbital Order in Half-Doped
Manganite La0.5Ca0.5MnO3

Hena Das, G. Sangiovanni, A. Valli, K. Held, and T. Saha-Dasgupta

Phys. Rev. Lett. 107, 197202 (2011) - First-principles study of organic-inorganic hybrid
framework compound Mn(C4H4O4)

Sudipta Kanungo and T. Saha-Dasgupta

Phys. Rev. B 84, 134415 (2011) - Mechanism of ferroelectricity in d3 perovskites: A
model study

Paolo Barone, Sudipta Kanungo, Silvia Picozzi, and Tanusri Saha-Dasgupta

Phys. Rev. B 84, 134101 (2011) - A First Principles Density Functional Investigation
of Ligand-Protected Eight Atom Gold nanoclusters

Jaita Paul, Swarnakamal Mukherjee, Tanusri Saha-Dasgupta

AIP Advances 1, 032150 (2011) - Spin-crossover in cyanide-based bimetallic
coordination polymers—insight from first-principles
calculations

Soumyajit Sarkar, Kartick Tarafder, Peter M. Oppeneer and Tanusri Saha-Dasgupta

J. Mater. Chem. 21, 13685 (2011) - Electronic and magnetic structure of the
mixed-valence cobaltite CaBaCo4O7

S. Chatterjee and T. Saha-Dasgupta

Phys. Rev. B 84, 085116 (2011) - Understanding neutron scattering data in YMn2O5: An
effective spin Hamiltonian

Santu Baidya, Prabuddha Sanyal, Hena Das, Bertrand Roessli, Tapan Chatterji, and T. Saha-Dasgupta

Phys. Rev. B 84, 054444 (2011) - Ab initio study of structural stability of small 3d
late transition metal clusters: Interplay of magnetization
and hybridization

Soumendu Datta, Mukul Kabir, and Tanusri Saha-Dasgupta

Phys. Rev. B 84, 075429 (2011) - Electronic structure and phonons in La2CoMnO6: A
ferromagnetic insulator driven by Coulomb-assisted spin-orbit
coupling

Santu Baidya and T. Saha-Dasgupta

Phys. Rev. B 84, 035131 (2011) - Multistep Approach to Microscopic Models for
Frustrated Quantum Magnets: The Case of the Natural Mineral
Azurite

Harald Jeschke, Ingo Opahle, Hem Kandpal, Roser Valentí, Hena Das, Tanusri Saha-Dasgupta, Oleg Janson, Helge Rosner, Andreas Brühl, Bernd Wolf, Michael Lang, Johannes Richter, Shijie Hu, Xiaoqun Wang, Robert Peters, Thomas Pruschke, and Andreas Honecker

Phys. Rev. Lett. 106, 217201 (2011) - Pressure-driven changes in electronic structure of
BiCoO3

Sudipta Kanungo and T. Saha- Dasgupta

Phys. Rev. B 83, 104104 (2011) - Origin of magnetism and trend in Tc in Cr-based
double perovskites: Interplay of two driving mechanisms

Hena Das, Prabuddha Sanyal, T. Saha- Dasgupta, and D. D. Sarma

Phys. Rev. B 83, 104418 (2011) - Piezoelectric by Design: A route through short-period
perovskite superlattices

Hena Das, U. Waghmare and T. Saha-Dasgupta

J. Appl. Phys. (Communication) 109, 066107 (2011) - LDA+DMFT study of Ru-based perovskite SrRuO3 and
CaRuO3

E. Jakobi, S. Kanungo, S. Sarkar, S. Schmitt, and T. Saha-Dasgupta

Phys. Rev. B (Rapid Commun) 83, 041103 (2011) - Engineering the magnetic properties of the Mn13
cluster by doping

Soumendu Datta, Mukul Kabir, Abhijit Mookerjee, and Tanusri Saha-Dasgupta

Phys. Rev. B 83, 075425 (2011) - Crossover of cation partitioning in olivines: a
combination of ab initio and Monte Carlo study

Swastika Chatterjee, Sirshendu Bhattacharyya, Surajit Sengupta and T. Saha-Dasgupta

Phys. Chem Minerals, DOI: 10.1007/s00269-010-0401-4 (2010) - A microscopic view on the Mott transition in
chromium-doped V2O3

S. Lupi, L. Baldassarre, B. Mansart, A. Perucchi, A. Barinov, P. Dudin, E. Papalazarou, F. Rodolakis, J. Rueff, J . Itie, S. Ravy, D. Nicoletti, P. Postorino, P. Hansmann, N. Parragh, A. Toschi, T. Saha-Dasgupta, O.K. Andersen, G. Sangiovanni, K. Held, K, M. Marsi

Nature Comm, 1, 105 (2010) - Ab initio study of low-dimensional quantum spin
systems Sr3NiPtO6, Sr3CuPtO6, and Sr3NiIrO6

Soumyajit Sarkar, Sudipta Kanungo, and T. Saha-Dasgupta

Phys. Rev. B 82, 235122 (2010) - Evidence of active role played by the nonmagnetic
element Sr in magnetostructural coupling in SrRuO3

Debdutta Lahiri, T. Shibata, S. Chattopadhyay, Sudipta Kanungo, T. Saha-Dasgupta, R. S. Singh, Surinder M. Sharma, and Kalobaran Maiti

Phys. Rev. B 82, 094440 (2010) - Comparative study of FeCr2S4 and FeSc2S4: Spinels
with orbitally active A site

S. Sarkar, T. Maitra, Roser Valentí, and T. Saha-Dasgupta

Phys. Rev. B (Rapid Comm)**82**, 041105 (2010) - Cooperative orbital ordering and Peierls instability
in the checkerboard lattice with doubly degenerate orbitals

R. T. Clay, H. Li, S. Sarkar, S. Mazumdar, and T. Saha-Dasgupta

Phys. Rev. B 82, 035108 (2010) - Chemical control of polar behavior in bicomponent
short-period superlattices

Hena Das, Nicola A. Spaldin, Umesh V. Waghmare, and T. Saha-Dasgupta

Phys. Rev. B 81, 235112 (2010) - First-principles simulations of structural,
electronic, and magnetic properties of vacancy-bearing Fe
silicates

Swastika Chatterjee and Tanusri Saha-Dasgupta

Phys. Rev. B 81, 155105 (2010) - Ab initio augmented space recursion to study complex
multicomponent materials: Application to the pseudo-binary
alloy Ni1-xPtxAl

Aftab Alam, T. Saha-Dasgupta and A. Mookerjee

Phys. Rev. B 81, 054201 (2010) - Inequivalent Routes across the Mott Transition in
V2O3 Explored by X-Ray Absorption

F. Rodolakis, P. Hansmann, J.-P. Rueff, A. Toschi, M. W. Haverkort, G. Sangiovanni, A. Tanaka, T. Saha-Dasgupta}, O. K. Andersen, K. Held, M. Sikora, I. Alliot, J.-P. Itié, F. Baudelet, P. Wzietek, P. Metcalf, and M. Marsi

Phys. Rev. Lett. 104, 047401 (2010) - Evidence of kinetic-energy-driven antiferromagnetism
in double perovskites: A first-principles study of La-doped
Sr2FeMoO6

Prabuddha Sanyal, Hena Das, and T. Saha-Dasgupta

Phys. Rev. B 80, 224412 (2009) - Electronic structure of FeCr2S4 : Evidence of Coulomb
enhanced spin-orbit splitting

Soumyajit Sarkar, Molly De Raychaudhury, I. Dasgupta, and T. Saha-Dasgupta

Phys. Rev. B 80, 201101 Rapid Commun. (2009) - Electronic structure of the two-dimensional
Heisenberg antiferromagnet VOCl: A multiorbital Mott
insulator

S. Glawion, M. R. Scholz, Y.-Z. Zhang, R. Valentí, T. Saha-Dasgupta, M. Klemm, J. Hemberger, S. Horn, M. Sing, and R. Claessen

Phys. Rev. B 80, 155119 (2009) - Momentum-resolved single-particle spectral function
for TiOCl from a combination of density functional and
variational cluster calculations

M. Aichhorn, T. Saha-Dasgupta, R. Valentí, S. Glawion, M. Sing, and R. Claessen

Phys. Rev. B 80, 115129 (2009) - Structure, reactivity, and electronic properties of
V-doped Co clusters

Soumendu Datta, Mukul Kabir, Tanusri Saha-Dasgupta, and Abhijit Mookerjee

Phys. Rev. B 80, 085418 (2009) - Study of Structural Stability and Electronic
Structure of Nonstoichiometric CdS Nano Clusters from First
Principles

S. Datta, M. Kabir, T. Saha-Dasgupta and DD Sarma

J. NanoSci and Nano Tech. 9, 5489 (2009) - Effects of chemical pressure on the Fermi surface and
band dispersion of the electron-doped high-Tc superconductors

M. Ikeda, T. Yoshida, A. Fujimori, M. Kubota, K. Ono, Hena Das, T. Saha-Dasgupta, K. Unozawa, Y. Kaga, T. Sasagawa, H. Takagi

Phys. Rev. B 80, 014510 (2009) - Proposed Orbital Ordering in MnV2O4 from
First-Principles Calculations

S. Sarkar, T. Maitra, Roser Valentí, and T. Saha-Dasgupta

Phys. Rev. Lett. 102, 216405 (2009) - Electronic structure of La2CuO4 in the T and T′
crystal structures using dynamical mean field theory

Hena Das and Tanusri Saha-Dasgupta

Phys. Rev. B 79, 134522 (2009) - Theoretical evidence and chemical origin of the
magnetism-dependent electrostructural coupling in La2NiMnO6

Hena Das, Umesh V. Waghmare, T. Saha-Dasgupta, and D. D. Sarma

Phys. Rev. B 79, 144403 (2009) - Site preference of Fe atoms in FeMgSiO4 and
FeMg(SiO3)2 studied by density functional calculations

Swastika Chatterjee, Surajit Sengupta, Tanusri Saha-Dasgupta, Kaustav Chatterjee and Nibir Mandal

Phys. Rev B 79, 115103 (2009) - Density Functional Study of the Electronic and
Optical Properties of the spinel compound CuIr2S4

Soumyajit Sarkar, Molly De-Raychaudhury, Tanusri Saha-Dasgupta

Phys. Rev. B 79, 113104 (2009) - A local-density approximation for the exchange energy
functional for the excited states:

the band-gap problem

M. Rahaman, S. Ganguly, P. Samal, M.K. Harbola, T. Saha-Dasgupta, A. Mookerjee

Physica B: Condes. Matt 404, 1137 (2009) - Recursive approach to study transport properties of
atomic wire

S. Datta, T. Saha-Dasgupta, A. Mookerjee

Euro. Phys. B 66, 57 (2008) - Structural and magnetic aspects of the nanotube
system Na2−xV3O7

O. Zaharko, J. L. Gavilano, Th. Strssle, C. F. Miclea, A. C. Mota, Y. Filinchuk, D.

Chernyshov, P. P. Deen, B. Rahaman, T. Saha-Dasgupta, R. Valenti, Y. Matsushita, A.

Dnni, and H. Kitazawa

Phys. Rev. B 78, 214426 (2008) - Proposed low-energy model Hamiltonian for the
spin-gapped system CuTe2O5

Hena Das, Tanusri Saha-Dasgupta, Claudius Gros, and Roser Valent

Phys. Rev. B 77, 224437 (2008) [Editor’s suggestion] - Combined density functional and dynamical cluster
quantum Monte Carlo calculations of

the three-band Hubbard model for hole-doped cuprate superconductors

P. R. C. Kent, T. Saha-Dasgupta, O. Jepsen, O. K. Andersen, A. Macridin, T. A. Maier,

M. Jarrell, and T. C. Schulthess

Phys. Rev. B 78, 035132 (2008) - Wannier function study of the relative stability of
zinc-blende and wurtzite structures in

the CdX (X = S, Se, Te) series

Soumendu Datta, Tanusri Saha-Dasgupta and D D Sarma

J. Phys.: Condens. Matter 20 445217 (2008) - Moderate to Large magneto-optical Signals in High Tc
Double perovskites

Hena Das, Molly De-Raychaudhury, T. Saha-Dasgupta

Appl. Phys. Lett. 92, 201912 (2008) - Electronic structure, phonons and dielectric anomaly
in ferromagnetic insulating doubleperovskite La2NiMnO6

Hena Das, Umesh V. Waghmare, T. Saha-Dasgupta and D. D. Sarma

Phys. Rev. Lett. 100, 186402 (2008) - Ab initio study of optical properties and
magneto-optical Kerr effect in the pyrite compound CoS2

Swarup Saha, Molly De Raychaudhury, and T. Saha-Dasgupta

Phys. Rev. B 77, 155428 (2008) - First principle study of structural stability and
electronic structure of CdS nanoclusters

S. Datta, M. Kabir, T. Saha-Dasgupta, D. D. Sarma

J. Phys. Chem. C 112, 8206 (2008) - Color properties of the model spin chain materials
VOHPO4.1/2H2O and (VO)2P2O7 : Spectroscopy and electronic
structure calculations J. Cao, J. L. Musfeldt, D. J. Singh,
B. Rahaman, T. Saha-Dasgupta, C. C. Torardi, B.C. Sales, H.
M. Christen, and O. Swader

Phys. Rev. B 77, 165111 (2008) - Cluster dynamical mean-field calculations for TiOCl

T Saha-Dasgupta, A Lichtenstein, M Hoinkis, S Glawion, M Sing, R Claessen and R Valent

New J. Phys. 9, 380 (2007) - Microscopic modeling of a spin crossover transition

Harald O Jeschke, L Andrea Salguero, Badiur Rahaman, Christian Buchsbaum, Volodymyr

Pashchenko, Martin U Schmidt, Tanusri Saha-Dasgupta and Roser Valent

New J. Phys. 9 448 (2007) - Ferromagnetism in metallic chalcospinels CuCr2S4 and
CuCr2Se4

T. Saha-Dasgupta, Molly De Raychaudhury, and D. D. Sarma

Phys. Rev. B 76, 054441 (2007) - Electronic structures and low-dimensional magnetic
properties of the ordered rocksalt oxides Na3Cu2SbO6 and
Na2Cu2TeO6

Shahab Derakhshan, Heather L. Cuthbert, John E. Greedan, Badiur Rahaman, and Tanusri Saha-Dasgupta

Phys. Rev. B 76, 104403 (2007) - Enhanced crystal-field splitting and
orbital-selective coherence induced by strong correlations in
V2O3

Alexander I. Poteryaev, Jan M. Tomczak, Silke Biermann, Antoine Georges, Alexander I. Lichtenstein, Alexey N. Rubtsov,Tanusri Saha-Dasgupta, and Ole K. Andersen

Phys. Rev. B 76, 085127 (2007) - Effects of Two Energy Scales in Weakly Dimerized
Antiferromagnetic Quantum Spin Chains

A. Brhl, B. Wolf, V. Pashchenko, M. Anton, C. Gross, W. Assmus, R. Valenti, S. Glocke, A. Klmper, T. Saha-Dasgupta, B. Rahaman, and M. Lang

Phys. Rev. Lett. 99, 057204 (2007) - Structure, bonding, and magnetism of cobalt clusters
from first-principles calculations

S. Datta, M. Kabir, S. Ganguly, B. Sanyal, T. Saha-Dasgupta, and A. Mookerjee Phys.

Rev. B 76, 014429 (2007) - Electronic structure and microscopic model of
V2GeO4F2 - a quantum spin system with S = 1

Badiur Rahaman and T Saha-Dasgupta

J. Phys.: Condens. Matter 19, 296206 (2007) - Electronic structure and phase stability of
disordered hexagonal close-packed alloys

Aftab Alam, T. Saha-Dasgupta, A. Mookerjee, A. Chakrabarti, and G. P. Das

Phys. Rev. B 75, 134203 (2007) - Theoretical study of doped Tl2Mn2O7 and Tl2Mn2O7
under pressure

Molly De Raychaudhury, T. Saha-Dasgupta, and D. D. Sarma

Phys. Rev. B 75, 014443 (2007) - Microscopic model for the frustrated Cu II -spin
tetrahedron-based Cu4Te5O12X4 ( X=Cl , Br) systems

Badiur Rahaman, Harald O. Jeschke, Roser Valent, and T. Saha-Dasgupta

Phys. Rev. B 75, 024404 (2007) - Cu-based organometallic systems: an ab initio study
of the electronic and magnetic properties

L. A. Salguero, H. O. Jeschke, B. Rahaman, T. Saha-Dasgupta, Ch. Buchsbaum, M. U. Schmidt, R. Valenti

New J. Phys. 9 , 26 (2007) - Comparative investigation of the coupled-tetrahedra
quantum spin systems Cu2Te2O5X2, X = Cl, Br and Cu4Te5O12Cl4

R. Valent, T. Saha-Dasgupta, H.O. Jeschke, B. Rahaman, H. Rosner, P. Lemmens, R. Takagi and M. Johnsson Physica C, 460-462, 462 (2007). - Field-induced phase transition in a metalorganic
spin-dimer system–a potential model system to study
BoseEinstein condensation of magnons

Y. Tsui, A. Bruhl, K. Removic-Langer, V. Pashchenko, B. Wolf, G. Donath, A. Pikul , T. Kretz, H.-W. Lerner, M. Wagner, A. Salguero, T. Saha-Dasgupta, B. Rahaman, R. Valenti, M. Lang

Journal of Magnetism and Magnetic Materials 310 1319 (2007). - Origin of Ferromagnetism and its pressure and doping
dependence in Tl2Mn2O7

T. Saha-Dasgupta, Molly De Raychaudhury and D. D. Sarma

Phys. Rev. Lett. 96, 087205 (2006) - Electrical transport in deformed nanostrips:
electrical signature of reversible mechanical failure

Soumendu Datta, Debasish Chaudhuri, Tanusri Saha-Dasgupta and Surajit Sengupta

Europhys. Lett. 73, 765 (2006) - Electronic structure of the spin-1/2 quantum magnet
TiOCl

M. Hoinkis, M. Sing, J. Schfer, M. Klemm, S. Horn, H. Benthien, E. Jeckelmann, T. Saha-Dasgupta, L. Pisani, R. Valent, and R. Claessen

Phys. Rev. B 72, 125127 (2005) - Electronic structure of and quantum size effect in
III-V and II-VI semiconducting nanocrystals using a realistic
tight binding approach

R. Viswanatha, S. Sapra, T. Saha-Dasgupta, and D. D. Sarma

Phys. Rev. B 72, 045333 (2005) - Density functional study of the insulating ground
states in CaFeO3 and La1/3Sr2/3FeO3 compounds

T. Saha-Dasgupta, Z. S. Popovic, and S. Satpathy

Phys. Rev. B 72, 045143 (2005) - Na2V3O7, a nanotubular system with spin-1/2 diamond
rings

T. Saha-Dasgupta, Roser Valenti, F. Capraro and C. Gros

Phys. Rev. Lett. 95, 107201 (2005) - Correlation effects on the electronic structure of
TiOCl: a NMTO+DMFT study

T. Saha-Dasgupta, A. Lichtenstein and R. Valenti

Phys. Rev. B 71, 153108 (2005) - Spin gap formation in the quantum spin systems TiOX, X=Cl and Br P. Lemmens, K.Y. Choi, R. Valenti, T. Saha-Dasgupta, E. Abel, Y.S. Lee, F.C. Chou New J. Phys. 7, 74 (2005)
- TiOCl, an orbital-ordered system?

T. Saha-Dasgupta, R. Valenti, H. Rosner and Claudius Gros

Europhys. Lett. 67, 63 (2004) - Is the self-trapped magnetic polaron energetically
stable in the electron doped manganites?

H. Meskine, T. Saha-Dasgupta, and S. Satpathy

Phys. Rev. Lett. 92, 056401 (2004) - Phase stability analysis in FePt and CoPt alloy
systems: an augmented space study

Durga Paudyal, Tanusri Saha-Dasgupta and Abhijit Mookerjee

J. Phys.: Condens. Matter 16 7247 (2004) - Symmetry reduction in the augmented space recursion
formalism for random binary alloys

Kamal Krishna Saha, Tanusri Saha-Dasgupta, Abhijit Mookerjee and Indra Dasgupta

J. Phys.: Condens. Matter 16 1409 (2004) - Magnetic properties of XPt (X = Fe,Co,Ni) alloy
systems

Durga Paudyal, Tanusri Saha-Dasgupta and Abhijit Mookerjee

J. Phys.: Condens. Matter 16 2317 (2004) - Role of c-axis pairs in V2O3 from the band-structure
point of view

I.S.Elfimov, T.Saha-Dasgupta, M.A.Korotin

Phys. Rev. B 68, 113105 (2003) - Halogen-mediated exchange in the coupled-tetrahedra
quantum spin systems Cu2Te2O5X2 (X=Br,Cl)

Roser Valenti, T. Saha-Dasgupta, Claudius Gros, H. Rosner

Phys. Rev. B 67, 245110 (2003) - Ab initio investigation of VOSeO3, a spin gap system
with coupled spin dimers

Roser Valenti, T. Saha-Dasgupta, F. Mila

Phys. Rev. B 68, 024411 (2003) - Wannier-like functions and tight-binding
parametrization for the manganese bands in CaMnO3

T Saha-Dasgupta and S Satpathy

J. Phys.( Condens. Matter), 15, 1685 (2003) - Study of phase stability in NiPt systems

Durga Paudyal, Tanusri Saha-Dasgupta and Abhijit Mookerjee

J. Phys.( Condens. Matter),15, 1029 (2003) - Comparative study between two quantum spin systems
KCuCl3 and TlCuCl3

T. Saha-Dasgupta and R. Valenti

Europhys. Lett 60 309 (2002) - Nature of insulating state in NaV2O5 above
charge-ordering transition: A cluster dynamical mean-field
study

V. V. Mazurenko, A. I. Lichtenstein, M. I. Katsnelson, I. Dasgupta, T. Saha-Dasgupta, and V. I. Anisimov

Phys. Rev. B66, Rapid Commun 081104(R) (2002) - Nature of the spin-singlet ground state in CaCuGe2O6

R. Valenti, T. Saha-Dasgupta, and C. Gros

Phys. Rev. B66, 054426 (2002) - Electronic and magnetic structure of CsV2O5

R. Valenti and T. Saha-Dasgupta

Phys. Rev. B65, 144445 (2002) - Ab-initio study of disorder effects on the electronic
and magnetic structures of Sr2FeMoO6

T. Saha-Dasgupta and D. D. Sarma

Phys. Rev. B64 064408 (2001) - A first principles thermodynamic approach to ordering
in Ni-Mo alloys

A. Arya, G. P. Das, S. Banerjee, I. Dasgupta, T. Saha-Dasgupta, and A. Mookerjee

Acta Metall 49 3575 (2001) - Band-structure trend in hole-doped cuprates and
correlation with Tcmax

E. Pavarini, I. Dasgupta, T. Saha-Dasgupta, O. Jepsen, O.K. Andersen

Phys. Rev. Lett. 87 047003 (2001) - Modeling the electronic behavior of -LiV2O5: a
microscopic study

R. Valenti, T. Saha-Dasgupta, J.V. Alvarez, K. Pozgajcic, C. Gros

Phys. Rev. Lett. 86, 5381, (2001) - Electronic structure of and covalency driven
metal-insulator transition in BaCo1-xNixS2

S. R. Krishnakumar, T. Saha-Dasgupta, N. Shanthi, Priya Mahadevan, and D. D. Sarma

Phys. Rev. B 63, 045111 (2001) - Muffin-tin orbitals of arbitrary order

O. K. Andersen and T. Saha-Dasgupta

Phys. Rev. B 62, Rapid Commun, R16219 (2000) - Electronic Structure of Sr2FeMoO6

D. D. Sarma, Priya Mahadevan, T. Saha-Dasgupta, Sugata Ray, and Ashwani Kumar

Phys. Rev. Lett. 85, 2549 (2000) - Electronic structure and exchange interactions of the
ladder vanadates CaV2O5 andMgV2O5

M. A. Korotin, V I Anisimov, T Saha-Dasgupta and I Dasgupta

J. Phys. (Condens. Matter) 12 113 (2000) - Electrical and magnetic properties of AuFe alloys.

B Sanyal, P Biswas, T Saha-Dasgupta, A Mookerjee, A Huda, N Choudhury, M Ahmed and A Halder

J. Phys. (Condens. Matter) 11 1833 (1999) - Electronic structure of Ladder Cuprates.

T. M¨uler, V. Anisimov, T.M. Rice, I. Dasgupta, T.Saha-Dasgupta

Phys. Rev. B57, R12655(1998) - Electronic structure of random ternary alloys.

T. Saha-Dasgupta and A. Mookerjee

J. Phys. (Condens. Matter) 9 6607 (1997) - Rough interfaces in fcc and bcc alloys : Influence of
the order of the bulk phase transition.

David Le Floc’h, Tanusri Saha-Dasgupta and Alphonse Finel

Computational Materials Science 8 192 (1997) - Phase-segregation in PdRh system.

Tanusri Saha-Dasgupta and Abhijit Mookerjee

J. Phys. (Condens. Matter) 9 2179 (1997) - Comparison in Electronic Structure Of ordered and
disordered transition metal alumunides.

I. Dasgupta, T. Saha-Dasgupta, A. Mookerjee and G. P. Das

J. Phys. (Condens. Matter) 9 3529 (1997) - Electronic structure of random binary alloys.

Tanusri Saha, Indra Dasgupta and Abhijit Mookerjee

J. Phys. (Condens. Matter) 8 1979 (1996) - Effect of lattice relaxation on electronic structure
of disordered non-isochoric alloys : augmented space
recursive approach.

Tanusri Saha and Abhijit Mookerjee

J. Phys. (Condens. Matter) 8 2915 (1996) - An Augmented Space Recursive Technique for the
analysis of alloy phase stability in random binary alloys.

Indra Dasgupta, Tanusri Saha and Abhijit Mookerjee

Phys. Rev. B51, 3413 (1995) - A Study of annealed and quenched averaging of the
thermodynamic potential in a disordered system : an augmented
space approach.

Tanusri Saha and Abhijit Mookerjee

J. Phys. (Condens Matter) 6, 1529 (1994) - Stochastic Resonances and the Mobility Edge in the
three dimensional tight binding Anderson Model.

Indra Dasgupta, Tanusri Saha and Abhijit Mookerjee

Phys. Rev. B50, 4867 (1994) - An Augmented Space recursive Technique for the
calculation of electronic structure of random binary alloys.

Tanusri Saha, Indra Dasgupta and Abhijit Mookerjee

J. Phys. (Condens. Matter) 6 L245 (1994) - An Augmented Space Recursive Method for the study of
short range ordering effects in binary alloys.

Tanusri Saha, Indra Dasgupta and Abhijit Mookerjee

Phys. Rev. B50, 13267 (1994) - Analysis of Stochastic Resonances in two dimensional
Quantum Percolation Model.

Indra Dasgupta, Tanusri Saha and Abhijit Mookerjee

Phys. Rev. B47 3097 (1993) - Is There A Delocalisation Transition In a
Two-dimensional Model For Quantum Percolation ?

Indra Dasgupta, Tanusri Saha, Abhijit Mookerjee and B. K. Chakrabarti

Mod. Phys. Lett. B6, 817 (1992) - Quantum Percolation and breakdown. Absence of the
delocalisation transition in two dimensions.

Abhijit Mookerjee, Bikas K. Chakrabarti, Indra Dasgupta and Tanusri Saha

Physica A186 258 (1992) - Scaling of resistance in two dimensional tight
binding Anderson Model

Indra Dasgupta, Tanusri Saha and Abhijit Mookerjee

J. Phys. (Condensed Matter) 4, 7865 (1992)

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##
**(ii) Scientific reviews**

- Quantum Percolation

Abhijit Mookerjee, Indra Dasgupta and Tanusri Saha

Int. J. Mod. Phys. B 9, 2989 (1995)

##
**(iii) Chapters contributed to books**

- A. Mookerjee, T. Saha-Dasgupta and I. Dasgupta,

Quantum and semi-classical percolation and breakdown

in disordered solids , Lecture Notes in Physics, Springer- Verlag Heidelberg, 2009, 83 , 762 - Estimation of electronic interaction strengths from
ab-initio calculations.

D. D. Sarma, N. Shanthi and T. Saha-Dasgupta

Electronic Structure of Alloys, Surfaces and Clusters ed. A. Mookerjee and D. D. Sarma,

Advances in Condensed Matter Sciences, 4 Taylor and Francis, 2003, pg 261-279 - Equilibrium and non-equilibrium statistical mechanics
of alloys in Fcc lattice

T. Saha-Dasgupta and A. Finel

Electronic Structure of Alloys, Surfaces and Clusters ed. A. Mookerjee and D. D. Sarma,

Advances in Condensed Matter Sciences, 4, Taylor and Francis, 2003, pg 230-260 - Developing MTO formalism.

O. K. Andersen, T. Saha-Dasgupta, R. W. Tank, C. Arcangeli, O. Jepsen and G. Krier Electronic Structure and Physical Properties of Solids. The Uses of the LMTO Method, edited by H. Dreysse, Springer Lecture

Notes in Physics (Springer, New York, 2000);cond-mat/9907064

##
**(iv) Articles published in seminars, symposia,
conference volumes**

- Spectral proper ties of th e Mott Hubbard insulator
(Cr0.011V0.989)2O3 calculated by LDA+DMFT

A. Toschi, P. Hansmann, G. Sangiovanni, T. Saha-Dasgupta, O. K. Andersen and K. Held

J. Phys.: Conf. Ser., 2010, 200 , 012208. - Third-generation muffin-tin orbitals

O. K. Andersen, T. Saha-Dasgupta and S. Ezhov

Bull. of Mater. Sci. 26, 19 (2003) - Tight-binding model for carbon from the
third-generation LMTO method: A study of transferability

D. Nguyen-Manh, T. Saha-Dasgupta and O. K. Andersen

Bull. of Mater. Sci. 26, 27 (2003)

##
**(v) other publications/reports**

- Third-generation MTOs

O. K. Andersen, T. Saha-Dasgupta, S. Ezhov, L. Tsetseris, O. Jepsen, R.W. Tank, C. Arcangeli, G. Krier,

Psi-k Newsletter No. 45 (June 2001), 86-119 - Roughening and wetting of anti-phase boundaries in
alloys: A Monte Carlo approach

T. Saha-Dasgupta

Proceedings of the DAE Solid State Physics Symposium, 42, 11 (1999) - Roughening and wetting of antiphase boundaries.

Tanusri Saha-Dasgupta and A. Finel,

Bulletin of American Physical Society, 42, 438 (1997). - Effect of local lattice distortion in non-isochoric
alloys: CuPd and CuBe.

Tanusri Saha and Abhijit Mookerjee,

ICTP Report, IC 95 170, (1995). - Electronic structure of ordered and disordered
transition metal aluminides.

Indra Dasgupta, Tanusri Saha, Abhijit Mookerjee and G.P. Das,

ICTP Report IC 94 241, (1994). - Fine Structure Of Anderson Transition.

Indra Dasgupta, Tanusri Saha and Abhijit Mookerjee

Solid State Physics Symposium D.A.E., (1993) - A New Mechanism Of Transport In Quantum Percolation
Model.

Tanusri Saha, Indra Dasgupta, and Abhijit Mookerjee

Solid State Physics Symposium D.A.E., (1992)