Vijay Kumar | Centre for Informatics


Research Professor
Department of Center for Informatics
School of Natural Sciences (SoNS)
Block-C, Shiv Nadar University
Uttar Pradesh
Profile Summary 

Prof. Kumar started his research career in theory of disordered alloys and received his Ph.D. from University of Roorkee under the supervision of Prof. S.K. Joshi. In 1979 he was awarded the prestigious Alexander von Humboldt Fellowship in Germany where he worked on problems related to surfaces of metals and alloys. He returned to India in 1985 in Reactor Research Center (now Indira Gandhi Center for Atomic Research), Kalpakkam and worked in the area of quasicrystals – a hot topic at that time. He characterized the Penrose lattice and developed atomic models of decagonal phase of quasicrystals. Prof. Kumar has worked with several leading researchers around the world. He is the first person in India to have started work on Car-Parrinello method with Prof. R. Car soon after its development. This ab initio molecular dynamics method is now the most important development in the area of electronic structure of materials and it has led to the possibilities of designing materials at the atomistic level by computer simulations.  Using this method Prof. Kumar has done pioneering work in the area of nanomaterials. He predicted silicon fullerenes from computer simulations and these have now been realized in laboratory in 100 mg quantity in Japan. Such examples are few where theoretical predictions led to experimental work. He has published more than 200 research papers/review articles/book chapters and edited 4 books. His work is now followed worldwide and is well cited (see, and 

Prof. Kumar made important contributions in the area of education also. He was invited to coordinate the Diploma Programme in Condensed Matter Physics at the ICTP Trieste, Italy – an institute of UNESCO and IAEA, in order to prepare bright students from developing countries for research. This programme became very successful. Prof. Kumar promoted computational materials science in India by organizing conferences. Prof. Kumar Co-organized the First National Conference on a new developing area of Materials Genome in 2013 in SNU. It aims to design materials using computational work. Prof. Kumar realized the importance of computational work quite early and proposed the formation of a subject group on Computer Aided Design of Materials in Materials Research Society of India (MRSI) in 1996 and served its first Chairman. Prof. Kumar was also President of Indian Physics Association (Kalpakkam Chapter) and there he also contributed to expose the school children to developments in science.  Prof. Kumar was also instrumental in greatly contributing to the formation of Asian Consortium for Computational Materials Science (ACCMS) in 2000 and it has now become a well-established forum for researchers in Asia. He was given the first ACCMS Award for his scientific dedication and contributions to the formation of ACCMS. To promote education and research, Prof. Kumar has also established Dr. Vijay Kumar Foundation (Gurgaon) of which he is the Founder President.

Educational Qualifications 
University of Roorkee
M.Sc. (Solid State Physics)
University of Roorkee
Work Experience 
Research Professor
Shiv Nadar University
I currently work here
Scientific Officer
Indira Gandhi Center for Atomic Research, Kalpakkam
Research Expert
International Center for theoretical Physics (IAEA and UNESCO)
Trieste, Italy
Freie Universitat Berlin
Berlin (West)
D.B.S. College
Guest Professor/Visiting Scientist
Institute for Materials Research, Tohoku University
Sendai, Japan
Teaching & Research Interests: 

Ab initio studies of nanomaterials including clusters, nanoparticles, nanowires, and nanotubes, 2D materials such as graphene, silicene, phosphorene, borophene, and related systems, surfaces of metals and semiconductors, energy materials and materials for opto-electronic applications, hard materials, laser materials such as YAG, segregation in materials, bulk metallic glasses and quasicrystals, DNA like inorganic materials.

Conferences (Select): 

1. Atomic Structure and Electronic Properties of A2B2XY (A = Si-Pb, B = Cl-I, and XY = PN and SiS) Inorganic Double Helices: First Principles Calculations, T.K. Bijoy, P. Murugan, and Vijay Kumar, Phys. Chem. Chem. Phys. asap (Feb 2018).

2. Real-time decay of fluorinated fullerene molecules on Cu(001) surface controlled by initial coverage, A.I. Oreshkin et al, Nano Research Sept. 2017.

3. Electronic Origin of the Stability of Transition Metal Doped B14 Drum Shaped Boron Clusters and Their Assembly in to a Nanotube, P. Saha, A. Rahane, Vijay Kumar, N. Sukumar,  J. Phys. Chem. C121, 10728 (2017).

4. Band gap engineering in semiconducting one to few layers of SnS and SnSe, A.K. Deb and V Kumar, Physica Status Solidi (b) 254 (2017).

5. Growth behavior and electronic structure of neutral and anion ZrGen (n= 1–21) clusters, S. Jaiswal and V. Kumar, Computational and Theoretical Chemistry 1075, 87 (2016).

6. Optimum thickness of soft magnetic phase in FePt/FeCo permanent magnet superlattices with high energy product and large magnetic anisotropy energy, S.K. Jain, B.L. Chittari, and V. Kumar, AIP Advances 6, 025027 (2016).

7. Atomic structure, alloying behavior, and magnetism in small Fe-Pt clusters, B.L. Chittari and V. Kumar, Phys. Rev. B92, 125442 (2015).

8. Ab initio design of CsSn(XxY1− x)3 (X and Y= Cl, Br, and I) perovskites for photovoltaics, A.K. Deb and V. Kumar, AIP Advances 5, 077158 (2015).

9. Carbon Doping in Boron Suboxide: Structure, Energetics, and Elastic Properties, A.B. Rahane, V. Kumar, and J.S. Dunn, Journal of the American Ceramic Society 98, 2223 (2015).

10. Enhanced stability of Eu in GaN nanoparticles: Effects of Si co-doping, P. Kaur, S.S. Sekhon, J.M. Zavada, and V. Kumar, Journal of Applied Physics 117, 224301 (2015).

11. The Role of Valence Electron Concentration in Tuning the Structure, Stability, and Electronic Properties of Mo6S9–x I x Nanowires, J. Karthikeyan, V. Kumar, and P. Murugan, J. Phys. Chem. C 119, 13979 (2015).

12. Low-Energy Structures of Binary Pt–Sn Clusters from Global Search Using Genetic Algorithm and Density Functional Theory, X. Huang, Y. Su, L. Sai, J. Zhao, and V. Kumar, Journal of Cluster Science 26, 389 (2015).

13. Ab Initio Studies of Segregation, Ordering, and Magnetic Behavior in (Fe–Pt)n, n= 55 and 147: Design of Fe75Pt72 Nanoparticle, B.L. Chittari and V. Kumar, J. Phys. Chem. C119, 11062 (2015).

14. B 84: a quasi-planar boron cluster stabilized with hexagonal holes, A.B. Rahane and V. Kumar, Nanoscale 7, 4055 (2015).

15. Mechanical and electronic properties of pristine and Ni-doped Si, Ge, and Sn sheets, A. Manjanath, V. Kumar, A.K. Singh, Phys. Chem. Chem. Phys. 16, 1667 (2014).

16. High symmetry Nbn and Tan (n= 12, 15, and 17) clusters: High magnetic moments and the finding of superatoms with doping, V. Kumar, Comp. Theo. Chem. 1021, 149 (2013).

17. Growth behavior, electronic structure, and vibrational properties of SinY anion clusters (n= 4–20): Metal atom as linker and endohedral dopant, S. Jaiswal, V.P. Babar, V. Kumar, Physical Review B 88, 085412 (2013).

18. Atomic structure and edge magnetism in MoS2+x parallelogram shaped platelets, J. Karthikeyan, V. Kumar, P. Murugan, Phys. Chem. Chem. Phys. 15, 13077 (2013).
19. Prediction of rock salt structure of (InN)32 nanoparticles from first principles calculations, P. Kaur, S. S. Sekhon, and V. Kumar, J. Chem. Phys. 138, 114310 (2013).
20. Density Functional Calculations of the Structural and Electronic Properties of (Y2O3)n(0, ± 1) Clusters with n = 1-10, A. B. Rahane, P. A. Murkute, M. D. Deshpande, and V. Kumar, J. Phys. Chem. A117, 5542 (2013).
21. Interaction of a carbon atom on small platinum clusters and its effects on hydrogen binding, V. Babar, S. Jaiswal, and V. Kumar, Chem. Phys. Lett. 560, 42 (2013).
22. Evolution of atomic and electronic structure of magnetic Gd doped gold clusters, P. P. Shinde, B. D. Yadav, and V. Kumar, J. Mater. Sci. 47, 7642 (2012).
23. Non-stoichiometric Mn-doped ZnO magic nanoclusters and their composite structures from ab initio calculations, S. P. Nanavati, V. Sundararajan, S. Mahamuni, S. V. Ghaisas, and V. Kumar, Phys. Rev. B 86, 205320 (2012).
24. Semiconducting Graphene, P.P. Shinde and V. Kumar, Nano Life 2, 1230009 (2012).

25. Empty cage to three-dimensional structural transition in nanoparticles of III-V compound semiconductors: The finding of magic (AlP)13 and (GaP)32, P. Kaur, S.S. Sekhon, V. Kumar, Phys. Rev. B 85, 085429 (2012).

26. First Principles Calculations for Structural, Electronic, and Magnetic Properties of Gadolinium-Doped Alumina Clusters, A.B. Rahane, M.D. Deshpande, and V. Kumar, J. Phys. Chem. C 116, 6115 (2012).

27. Energetics and electronic structure of GaN codoped with Eu and Si, A. V. Bruno Cruz, P. P. Shinde, V. Kumar, and J.M. Zavada, Phys. Rev. B85, 045203 (2012).

28. Direct band gap opening in graphene by BN doping: Ab initio calculations, P.P. Shinde and V. Kumar, Phys. Rev. B 84, 125401 (2011).
29. Atomic and electronic structure of Pd40Ni40P20 bulk metallic glass from ab initio simulations, V. Kumar, T. Fujita, K. Konno, M. Matsuura, M.W. Chen, A. Inoue, and Y. Kawazoe, Phys. Rev. B 84, 134204 (2011).
30. Discovery of a nonstoichiometric Zn11MnSe13 magnetic magic quantum dot from ab initio calculations - S. P. Nanavati, V. Sundararajan, S. Mahamuni, S. V. Ghaisas, and V. Kumar, Phys. Rev. B 84, 045306 (2011).

31. Gd@Au15: A magic magnetic gold cluster for cancer therapy and bio-imaging - B. D. Yadav and V. Kumar, Appl. Phys. Lett. 97, 133701 (2010).

32. Coating of a layer of Au on Al13: The finding of icosahedral Al@Al12Au20- and Al12Au20 2- fullerenes using ab initio pseudopotential calculations, Phys. Rev. B 79, 085423 (2009),
appeared in Physical Review B Kaleidescope in Feb. 2009 See

33. Atomic scale heterogeneity of a multicomponent bulk metallic glass with excellent glass forming ability - T. Fujita, K. Konno, W. Zhang, V. Kumar, M. Matsuura, A. Inoue, T. Sakurai, and M.W. Chen, Phys. Rev. Lett. 103, 075502 (2009).

34. Evolution of atomic and electronic structure of Pt clusters: Planar, layered, pyramidal, cage, cubic, and octahedral growth - V. Kumar and Y. Kawazoe, Phys. Rev. B 77, 205418 (2008)
35. Lithiated assemblies of metal chalcogenide nanowires - P. Murugan, V. Kumar, Y. Kawazoe, and N. Ota, Appl. Phys. Lett. 92, 203112 (2008).

36. Hydrogenated caged clusters of Si, Ge, and Sn and their endohedral doping with atoms: Ab initio study - V. Kumar and Y. Kawazoe, Phys. Rev. B 75, 155425 (2007).
Appeared in Physical Review B Kaleidescope in April 2007. see:
37. Ab initio Study of Structural Stability of Mo-S Clusters and Size Specific stoichiometries of
Magic Clusters - P. Murugan, V. Kumar, Y. Kawazoe, and Norio Ota J. Phys. Chem, A 111, 2778 (2007)

38. Assembling Nanowires from Mo-S Clusters and Effects of Iodine Doping on Electronic Structure - P. Murugan, V. Kumar, Y. Kawazoe, and N. Ota, Nano Lett. 7, 2214 (2007).
39. Ab initio studies of structural, elastic, and electronic properties of RRh3BX (R=Sc, Y, La, and Ce) - H. Kojima, R. Sahara, T. Shishido, A. Nomura, K. Kudou, S. Okada, V. Kumar, K. Nakajima, and Y. Kawazoe, Appl. Phys. Lett. 91, 081901 (2007).

40. Alchemy at the nanoscale: magic heteroatom clusters and assemblies, V. Kumar, Comp. Mater. Sci. 36, 1 (2006)
41. Thickness dependence of the atomic and electronic structures of TiO2 rutile (110) slabs and the effects on supported magnetic clusters of Pd and Rh - P. Murugan, V. Kumar, and Y. Kawazoe, Phys. Rev. B 73, 075401 (2006).
42. Mechanism of the increase in bulk modulus of perovskite ScRh3Bx by vacancies - R. Sahara, T. Shishido, A. Nomura, K. Kudou, S. Okada, V. Kumar, K. Nakajima, and Y. Kawazoe, Phys. Rev. B 73, 184102 (2006).
43. Effects of morphology and doping on electronic properties of hydrogenated silicon nanowires - implications for sensors – A. K. Singh, V. Kumar, R. Note, and Y. Kawazoe Nano Lett. 6, 920 (2006).

44. Growth behavior of metal-doped silicon clusters SinM (M = Ti, Zr, and Hf; n =8-16), H. Kawamura, V. Kumar, anad Y. Kawazoe, Phys. Rev. B 71, 075423 (2005)
45. Stabilizing the silicon fullerene Si20 by thorium encapsulation - A.K. Singh, V. Kumar and Y. Kawazoe, Phys. Rev. B 71, 115429 (2005)
46. Atomc structures and magnetism in small MoS2 and WS2 clusters - P. Murugan, V. Kumar, Y. Kawazoe, and N. Ota, Phys. Rev. A 71, 063203 (2005).
47. Simple cubic magic clusters of rhodium stabilized with eight-center bonding: Magnetism and growth behavior - Y.-C. Bae, V. Kumar, H. Osanai, Y. Kawazoe Phys. Rev. B 72, 125427 (2005).
48. Pristine Semiconducting [110] Silicon Nanowires - A.K. Singh, V. Kumar, R. Note, and Y. Kawazoe, Nano Lett. 5, 2302 (2005).

49. Ultra-stable Nanoparticles of CdSe Revealed from Mass Spectrometry - A. Kasuya, R. Sivamohan, Y. Barnakov, I. Dmitruk, T. Nirasawa, V. Romanyuk, V. Kumar, S. Mamykin, K. Tohji, V. Jeyadevan, K. Shinoda, T. Kudo, O. Terasaki, Z. Liu, R. Belosludov, V. Sundararajan, Y. Kawazoe, Nature Materials 3, 99 (2004)
See also NEWS AND VIEWS, Nanomaterials Nanocluster magic
Nature Materials News and Views (01 Feb 2004)

50. Stable geometries and magnetic properties of single-walled carbon nanotubes doped with 3d transition metals: a first principles study - Y. Yagi, T.M. Briere, M.H.F. Sluiter, V. Kumar, A.A. Farajian, and Y. Kawazoe, Phys. Rev. B 69, 075414 (2004).
51. Metal encapsulated nanotubes of silicon and germanium - A.K. Singh, V. Kumar and Y. Kawazoe (Invited review), J. Mat. Chem. 14, 555 (2004),
52. Predictions of novel nanostructures of silicon by metal encapsulation, Comp. Mater. Sci. 30, 260 (2004).
53. Smallest magic caged clusters of Si, Ge, Sn, and Pb by encapsulation of transition metal atom - V. Kumar, A.K. Singh, and Y. Kawazoe, Nano Lett. 4, 677 (2004).
54. Origin of permanent dipole moments in niobium clusters - K. Andersen, V. Kumar, Y. Kawazoe, and W. Pickett, Phys. Rev. Lett. 93, 246105 (2004).

55. Cyclic and linear polymeric structures of AlnH3n (n=3--7) molecules - H. Kawamura, V. Kumar, Q. Sun, and Y. Kawazoe, Phys. Rev. A 67, 063205 (2003).
56. Metal-doped magic clusters of Si, Ge, and Sn: The finding of a magnetic superatom, V. Kumar and Y. Kawazoe, Appl. Phys. Lett. 83, 2677 (2003).
Selected by Editors of Nature Materials for Research Notes, Magnetic superatoms, Nature Materials 2, 704 (2003).
57. Na adsorption on the Si(111) 7X7 surface: From two dimensional gas to nanocluster array - K.H. Wu, Y. Fujikawa, T. Nagao, Y. Hasegawa, K.S. Nakayama, Q.K. Xue, E.G. Wang, T.M. Briere, V. Kumar, Y. Kawazoe, S.B. Zhang and T. Sakurai, Phys. Rev. Lett. 91, 126101 (2003).
58. Hydrogenated silicon fullerenes: Effects of H on the stability of metal-encapsulated silicon clusters - V. Kumar and Y. Kawazoe, Phys. Rev. Lett. 90, 055502 (2003)
59. Magnetism in transition metal doped silicon nanotubes - A.K. Singh, T.M. Briere, V. Kumar and Y. Kawazoe, Phys. Rev. Lett. 91, 146802 (2003)
60. Ab initio calculations of electronic structure, polarizabilities, Raman and infrared spectra, optical gaps and absorption spectra of M@Si16 (M= Ti and Zr) clusters - V. Kumar, T.M. Briere, and Y. Kawazoe, Phys. Rev. B 68, 155412 (2003).

61. Atomic and electronic structures of niobium clusters - V. Kumar and Y. Kawazoe, Phys. Rev. B 65, 125403 (2002)
62. Symmetry-driven phase transformations in single wall carbon nanotube bundles under hydrostatic pressure, M. H.F. Sluiter, V. Kumar and Y. Kawazoe Phys. Rev. B 65, Rapid Communications 161402 (2002)
63. Metal-encapsulated icosahedral superatoms of germanium and tin with large gaps: Zn@Ge12 and Cd@Sn12, V. Kumar and Y. Kawazoe, Appl. Phys. Lett. 80, 859 (2002).
64. Metal encapsulated caged clusters of germanium: similar gaps but a different growth from Silicon, V. Kumar and Y. Kawazoe, Phys. Rev. Lett. 88, 235504 (2002).
65. Icosahedral growth, magnetic behavior and adsorbate-induced metal-non-metal transition in palladium clusters - V. Kumar and Y. Kawazoe, Phys. Rev. B 66, 144413 (2002)
66. Cluster assembled metal encapsulated thin nanotubes of silicon - A.K. Singh, V. Kumar, T.M. Briere, and Y. Kawazoe, Nano Lett. 2, 1243 (2002).

67. Metallic coverings of calcium on C60 - X.-G. Gong and V. Kumar, Chem. Phys. Lett. 334, 238 (2001)
68. Metal-encapsulated fullerenelike and cubic caged clusters of silicon - V. Kumar and Y. Kawazoe, Phys. Rev. Lett. 87, 045503 (2001)
69. Hund’s rule in metal clusters: Prediction of high magnetic moment state of Al12Cu from first principles calculations - V. Kumar and Y. Kawazoe, Phys. Rev. B 64, 115405 (2001).

70. Silicon-doped icosahedral, cuboctahedral, and decahedral clusters of aluminum, V Kumar, S Bhattacharjee, Y Kawazoe, Physical Review B 61, 8541 (2000).

71. Al10Li8: A new class of compound cluster, Phys. Rev. B 60, 2916 (1999).

72. Structure and electronic properties of Al14 and Al13Na clusters, V. Kumar, Phys. Rev. B 57, 8827 (1998).

73. Enhanced stability of Magic clusters: A case study of icosahedric Al12X, X = B, Al, Ga, C, Si, Ge, Ti, and As - X. G. Gong and V. Kumar, Phys. Rev. Lett. 70, 2078 (1993).

74. Structure, growth and bonding nature of Mg clusters - V. Kumar and R. Car, Phys. Rev. B 44, 8243 (1991).

75. Local environment dependence of the electronic structure of a Penrose lattice - V. Kumar and G. Athithan, Phys. Rev. B 35 (Rapid Communications), 906 (1987).
76. Electronic structure of a quasiperiodic superlattice - V. Kumar and G. Ananthakrishna, Phys. Rev. Lett. 59, 1476 (1987).

77. Characterization and decoration of 2d Penrose lattice - V. Kumar, D. Sahoo and G. Athithan, Phys. Rev. B34, 6924 (1986).

78. Cohesion of metal clusters in transition metal compounds of type M5X4 - V. Kumar and V. Heine, J. Phys. F 14, 365 (1984).
79. Order-disorder transitions and segregation at the (100) surface of Cu-Au alloys - V. Kumar and K.H. Bennemann, Phys. Rev. Lett. 53, 278(1984).

80. Electronic Structure of transition metal-transition metal interfaces:Pd on (110) - V. Kumar and K.H. Bennemann, Phys. Rev. B 28, 3138 (1983).

81. Calculation of chemisorption and absorption induced surface segregation, D Tomanek, S Mukherjee, V Kumar, KH Bennemann, Surface Science 114, 11 (1982).

82. Electronic theory for surface segregation in Cu x Ni 1-x alloy, S Mukherjee, JL Moran-Lopez, V Kumar, KH Bennemann, Physical Review B 25, 730 (1982).

83. Semiempirical theory for surface core-level shifts, D Tomanek, V Kumar, S Holloway, KH Bennemann

Solid State Communications 41, 273 (1982).



84. Chemical compositions at alloy surfaces, V. Kumar, Phys. Rev. B 23, 3756 (1981).
85. Surface core-level binding energy shifts in alloys - V. Kumar, D. Tomanek and K.H. Bennemann, Solid State Commun. 39, 987 (1981).

86. Surface segregation in alloys, V Kumar, D Kumar, SK Joshi, Physical Review B 19, 1954 (1979).

87. Electronic structure of disordered alloys- generalized coherent potential approximation and effects of environment - V. Kumar, D. Kumar and S.K. Joshi, Phys. Rev. B 11, 2831 (1975).



Materials Research Society of India (MRSI) Medal


Gold Medal in M.Sc. Physics


Asian Consirtium for Computational Materials Science (ACCMS) Award 


UGC National Associateship


Junior Associateship of International Center for Theoretical Physics, Trieste, Italy


Associateship of International Center for Theoretical Physics, Trieste, Italy


Japan Society for Promotion of Science Invitation Fellowship


Humboldt Fellowship