Education: M.Sc. (Physics) 2009: Mizoram University, Mizoram, India. B.Sc. (Mathematics, Chemistry and Physics) 2005: North Bengal University, India

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1 Dibya Prakash Rai (Ph.D. Student) Condensed Matter Theory Group (CMTG) Department of Physics, Mizoram University Aizawl, Mizoram, India Phone number: Education: Ph.D. (August 2012) Thesis submitted to Department of Physics, Mizoram University, Mizoram, India. (Thesis Title: Study of the electronic and magnetic properties of half metallic transition metal based Heusler compounds ) M.Sc. (Physics) 2009: Mizoram University, Mizoram, India. B.Sc. (Mathematics, Chemistry and Physics) 2005: North Bengal University, India Ph.D. Dissertation work: I have studied the band structures of solids by using the density functional theory. Density functional theory (DFT) provides a modern tool to study the ground state properties of atoms, molecules, and solids. It has been hugely successful for electronic structure calculations of solids and molecules. It relies upon good approximations to the exchange-correlation energy as a functional of the electronic spin densities. The most commonly used in solid-state calculations today is the PBE (Perdew, Burke and Ernzerhof) version of the generalized gradient approximation (GGA), employing both the density and its gradient at each point in space. Magnetic properties are natural outputs of the calculations and itinerant magnetism can be discussed in a more quantitative way. Exchange and correlation effects in the calculations mentioned before were treated with the local spin density approximation (LSDA). More recent publications introduced the LSDA+U formalism. The LSDA+ U formalism is usually applied to systems with localized electrons such as transition metal oxides or rare earth elements. However, even though Heusler compounds are considered localized moment ferromagnets, their d electrons are itinerant. The strong electron-electron interaction seems to be problematic when it is treated in a mean field way. This strongly correlated state is better treated by a combination of LSDA and local Coulombic repulsion (U), the so-called LSDA+U method. Two main LDA+U schemes are in widespread use today: The Dudarev approach in which an isotropic screened onsite Coulomb interaction U is added, and the Liechtenstein approach in which the U and exchange (J) parameters are treated separately.

2 I have worked with the first-principle self-consistent full potential linear augmented plane wave (FP-LAPW) method based on density functional theory (DFT). The GGA and LSDA were performed to study magnetic moments, density of states, band structure and half-metallicity of L2 1 type full Heusler alloys with formula Co 2 YZ (Y = Sc, Ti, V, Mn, Fe and Z = Al, Si, Ga, Ge, As, In, Sn, Sb, Pb, Bi). I have also used LSDA+U to predict the HMF in above mentioned systems where LSDA and GGA fail. The systematic study of DOS, Band structure and Magnetic properties of Co 2 YZ system tells about the half-metallic and ferromagnetic properties. In density of states (DOS) I have studied the contribution of each orbital state and spin polarization. Publications: 1. D. P. Rai, Khating D. T., Patra P. K., Hashemifar J., Jamal M., Lalmuanpuia, Ghimire M. P., Sandeep, Rosangliana and Thapa R. K., Study of Co 2 MnAl Heusler alloy as half-metallic ferromagnet, Indian Jour. Phys. 84 (5) (2010) D. P. Rai, Ghimire M. P., and Thapa R. K., Study of energy bands and magnetic properties of Co 2 CrSi Heusler Alloy, Bull. Mat. Sc. 34 (2011) Sandeep, D. P. Rai, Ghimire M. P., J. Maibam and Thapa R. K., First principle calculations of the electronic and magnetic properties of semi-heusler alloys like NiVSb and NiTbSb, Indian Jour. Phys, 86 (2012) Sandeep, D. P. Rai, Ghimire M. P., J. Maibam and Thapa R. K., First principle calculations of the electronic and magnetic properties of semi-heusler alloys like NiVSb and NiTbSb, Indian Jour. Phys. (accepted). 5. D. P. Rai, Sandeep, M.P. Ghimire and R.K. Thapa, "Electronic structure and magnetic properties of Co 2 TiAl: A LSDA+U Study", Proceeding McMillan series (2011). 6. D. P. Rai and Thapa R. K. "Electronic Structure and Magnetic Properties of X 2 YZ (X=Co, Y=Mn, Z=Ge, Sn) type Heusler Compounds : A first Principle Study" Phase transition: A multinational Jornal. ifirst (2012) D. P. Rai, A. Shankar, Sandeep, M.P. Ghimire and R.K. Thapa, Electronic and magnetic properties of X 2 YZ (X= Co, Y = Cr, Z=Al, Ga) Heusler compounds: A First Principles method Int. Jour. Mord. Phys. B, 26, 8 (2012) D. P. Rai, A. Shankar, Sandeep, M. P. Ghimire and R. K. Thapa, "A Ground state Study of Structural and magnetic properties of Co 2 CrGe: A GGA method" Materials Research India, (2012) accepted. 9. D. P. Rai, A. Shankar, Sandeep, M. P. Ghimire and R. K. Thapa, "A comparative study of a Heusler alloy Co 2 FeGe using LSDA and LSDA+U" Physica B, 18 (2012)

3 10. D. P. Rai, A. Shankar, Sandeep, M. P. Ghimire and R. K. Thapa, "A First Principles study of Co 2 MnSi a full-heusler compound: LSDA Method" Int. Jour. Comp. Phys. Sci. 3 (2012) D. P. Rai and R.K. Thapa, "Ground State Study Co 2 VAl: LSDA+U method" Physica Scripta. (Accepted). 12. D. P. Rai, A. Shankar, Sandeep, M.P. Ghimire and R.K. Thapa, " Electronic structure and magnetic properties of Co 2 MnSi by using LSDA+U method" Asian Jour. of Phys. Sci. 1(1) (2012) D. P. Rai and R.K. Thapa "A density functional theory (DFT) study of Co 2 CrGe: LSDA method" Lat. Am. J. Phys. Educ. 6 (2) (June 2012) D. P. Rai, A. Shankar, Sandeep, M.P. Ghimire and R. K. Thapa "Study of Half-metallic properties in Co 2 CrSb using GGA and LSDA" Int. J. Phys. Maths. Sci. 2 (2012) Sandeep, M. P. Ghimire, D. P. Rai, A. Shankar, A. K. Mohanty, Arthur Ernst, D. Deka, A. Rahman and R. K.Thapa "Electronic And Magnetic Properties Of NdVSb 3 : A First Principles Study" AIP Conf. Proc (2012) D. P. Rai, A. Shankar, Sandeep, Rosangliana and R. K. Thapa "Study of the structural properties of Co 2 YGe (Y=Sc, Ti, V, Cr, Mn, Fe) by GGA method" Science Vision 12 (2012) D. P. Rai, Sandeep, M. P. Ghimire and R. K. Thapa "Ground state study of Electronic and Magnetic Properties of Co 2 MnZ (Z = Ge, Sn) type Heusler Compounds : A first Principle Study" Journal of Physics: Conference Series, 377 (2012) Sandeep, M. P.Ghimire, D. P. Rai, P. K. Patra, A. K. Mohanty and R. K. Thapa, "Study of Bulk modulus, Volume, Energy, lattice parameters and magnetic moments in rare earth hexaborides using density functional theory" Journal of Physics: Conference Series 377 (2012) D. P. Rai and R.K. Thapa, "An investigation of semiconducting behaviour in the minority spin of Co 2 CrZ (Z = Ga, Ge, As): LSDA and LSDA+U method" Journal of Alloys and Compounds, (Accepted). 20. A. Shankar, D. P. Rai, Sandeep and R. K. Thapa, "Structure, electronic, magnetic and optical properties of neodymium chalcogenides" Journal of Semiconductor, 33 (2012) D. P. Rai and R. K. Thapa, "A half-metallic ferromagnetism study of Co 2 YAl (Y = Zr, Nb, Hf)based on GGA" Journal of Spintronics and Magnetic Nanomaterials, (Accepted). 22. D. P. Rai and R. K. Thapa, "A ground state study of X 2 YZ (X = Co, Y=Mn, Z = Ge, Sb) by using LSDA+U method" Journal of Advanced Physics, (Accepted). 23. D. P. Rai, A. Shankar, Sandeep, T. Malsawmtluanga, B. Vanlalruata, S. Gurung, L. R. Singh, M. Jamal, M. P. Ghimire and R. K. Thapa, "Calculation of Coulomb Repulsion (U) for 3d transition elements in Co 2 YAl type Heusler alloys" (Communicated). 24. D. P. Rai and R. K. Thapa, "A first principle calculation of full-heusler alloy Co2TiAl: LSDA+U Method." ISRN Jour. Cond. Matter, 2012 (2012) D. P. Rai and R. K. Thapa, "A ground state study of Co 2 CrZ (Z = Ga, Ge, As): LSDA method" African Review of Physics, (Accepted).

4 26. D. P. Rai, A. Shankar, Sandeep, M. P. Ghimire and R. K. Thapa, "Study of Heusler compounds Co2YSi (Y = Mn, Cr) using a full potential linearized augmented plane wave (FP-LAPW) method", M. J. Condensed Matter, 14 (2012) 1-6. List of Conference attended 1. National Conference on Condensed Matter Days (CMDAYS), A first principle study of Rare Earth hexaborides (RB6), D. P. Rai, Sandeep, M.P. Ghimire and R.K. Thapa, Kalyani University, Kolkata, 25-27th August (2010). 2. International Conference on Current Trend in Condensed Matter Physics (ICTCMP), DOS and band structure study of X2YZ (X=Co, Y=Mn, Cr, Z=Si) Heusler alloys: A first principles method, D. P. Rai, Sandeep, M.P. Ghimire and R.K. Thapa, NISER, Bhubaneswar, 15-19th December (2010). 3. National Conference on Current Trend in Condensed Matter Physics (NCTCMP), Study of the Half metal based Heusler alloys: The case of NiVSb and NiTbSb. D. P. Rai, Sandeep, M.P. Ghimire and R.K. Thapa, Assam University, Silchar, 3-5 th February (2011). 4. National Conference, Colloquium for Young Physicists (CYP), Electronic structure and magnetic properties of Co 2 MnGe and Co 2 MnSb by using LSDA+U method, D. P. Rai, Sandeep, M.P. Ghimire and R.K. Thapa, SINP, Kolkata, 18-19th August (2011). 5. National Conference on Condensed Matter Days (CMDAYS), D. P. Rai, Sandeep, M.P. Ghimire and R.K. Thapa, Gauhati University, Guwahati, 24-26th August (2011). 6. International Conference (AIRAPT), Electronic Structure and Magnetic Properties of X 2 YZ (X=Co, Y=Cr, Z=Al, Ga) type Heusler Compounds: A first Principle Study, D. P. Rai, Sandeep, M.P. Ghimire and R.K. Thapa, BARC, Mumbai, (2011). 7. International Conference on Advance Materials (ICAM), Electronic structure and magnetic properties of Co 2 TiAl: A LSDA+U Study, D. P. Rai, Sandeep, M.P. Ghimire and R.K. Thapa, PSG Tech College, Coimbatore, 12-16th December (2011). 8. National Conference on Solid State Symposium (DAE-SSPS), Electronic and magnetic properties of NdVSb3: A First Principles Study, D. P. Rai, Sandeep, M.P. Ghimire and R.K. Thapa, SRM University, Kattankulathur, 19th-23rd December (2011). Workshop Attended

5 1. State Level Workshop on FORTRAN Programing, Mizoram University, Aizawl, 24-26th November (2010). 2. National Workshop on Computational Physics, Mizoram University, Aizawl, 14-19th February (2011). 3. Advances in Electronics, Communication and Information Technology (AECIT), Mizoram University, Aizawl, 23 rd -26 th March (2011). 4. State Level Seminar on Recent Advances in Radiation Physics. Mizoram University, Aizawl, April (2011). Academic honors/ Awards Received DST INSPIRE Research Fellowship (Department of Science & Technology, Govt. of India, New Delhi) during Ph.D. Personal details: Sex Marital status : Male : Single Date of Birth : Home Address : Sivitar Tea Garden, Mahanadi P. O. Kurseong, Darjeeling West Bengal-India List of referees 1. Prof. R. K. Thapa Department of Physics, Mizoram University, India Mobile: r.k.thapa@gmail.com 2. Prof. R. C. Tiwari Department of Physics, Mizoram University, India Phone: , hod_phymzu@rediffmail.com 3. Dr. V. Madhurima Department of Physical Sciences, Tamil Nadu Central University, Tirunelvelli, India.

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First principle calculation studies of half-metallic ferromagnetism in Au-doped MgO M. Durka 1, P. Sugumar 1, *

First principle calculation studies of half-metallic ferromagnetism in Au-doped MgO M. Durka 1, P. Sugumar 1, * 1 Department of Physics, Bharath Institute of Higher Education and Research (BIHER), Bharath