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Shyamal Kumar Bose

Professor,
PhD (Simon Fraser), MSc (Dalhousie), MSc (Patna)
Office: MC B200
Phone: (905) 6885550 Ext. 3415
Email: sbose@brocku.ca

Research Interests
Noncrystalline materials: calculation of the electronic structure,
and transport properties of liquid and amorphous metals, alloys, and
semiconductors.
Electronic structure, stability, and transport properties of quasicrystals.
Vibrational and magnetic properties of amorphous
materials.
Study of superconductivity based on ab initio electronic structure and electronphonon coupling
calculations.
Phase transitions in localizedspin models.
The above is by no means an exhaustive list. My research interests have evolved over
the years and covered different areas of condensed matter physics,
and I imagine this will be the case in future as well. However,
the main thrust of my research efforts has always been theoretical studies of
electronic and related properties of condensed matter under the rubric of
what is commonly known as ab initio electronic structure studies.
By that we mean calculations that are parameter free the only input is
the information about the electronic states of the elements that make
up the condensed matter phase. The computational techniques depend
on the nature of the system. Liquids and amorphous solids, because
of their positional or topological disorder, need a different approach
than what can be used for crystalline solids. Random alloys, where there
is always an underlying lattice and the disorder lies only in the occupation
of the lattice sites by elements of type A or B or C etc. (chemical disorder),
can be treated successfully by yet other approaches. Quasicrystals are neither
periodic nor strictly aperiodic, and thus, methods suited for both crystalline
solids and topologically disordered systems have been used for such cases.
What is the use of studying electronic structure? Well, electronic structure forms
the basis of all other studies of the physical properties of the solid; cohesive and
phase stability properties, transport properties, lattice vibrational properties,
magnetism, superconductivity and so on.
Most physical properties of solids and liquids are dictated by the behaviour of
the electrons in the atoms that form the building blocks of these systems. It is
important that we study and understand these electrons as accurately as possible,
so that we can not only better describe the physical properties of these systems
but also predict new phases and new materials and fabricate solids and liquids with
precisely tailored properties. This is a complex problem, residing at the heart of
contemporary materials science and technology programs. My objective is to perform
very accurate quantum mechanical studies of the electrons in various condensed matter
systems and relate these studies to their magnetic, electrical, superconducting and
various other physical properties. I will be working on a class of materials from the
viewpoint of their potential application in 'spintronics', an emerging branch of
applied physics. Electrons have two fundamental properties: charge and spin. Although
the latter invokes in one's mind the picture of a spinning baseball or top, it is
fundamentally a quantum mechanical entity. Until now we have only manipulated the flow of
'charge' in electrical circuits and used it to our advantage to build the enormously
successful 'electronics' industry. 'Spintronics' is the science of manipulating the
other fundamental property of the electron: its spin, and in particular, the flow of
spins or the 'spin current'. It is believed that devices based on 'spintronics' will
overcome several fundamental limitations of the electronic devices, most of which are
related to the loss of energy in the form of heat associated with the flow of charge,
the socalled 'charge current'.
Another one of my projects will be aimed at understanding the behaviour of some of
the Heusler and shapememory alloys. The latter are also called smart metals, as upon
deformation they remember their original shape to which they can be returned upon
heating. These are useful in the aerospace industry and medical technology. In
addition, I will also be working on superconducting materials (some of them newly
discovered), with the ultimate goal of predicting the existence of new materials with
high superconducting transition temperatures.
I also delve into Monte Carlo studies involving models of spin systems,
structural, and thermodynamic properties of solids and liquids. These are numerical
studies based on the principles of statistical and condensed matter physics.

Phonon spectrum and electronphonon coupling (Eliashberg spectral and transport functions)
in hcp Fe: ideal c/a ratio, a = 4.6 a.u. ("Pressure dependence of electronphonon coupling and superconductivity in hcp Fe: A linear response study",
Phys. Rev. B, 67, 214518 (2003))

Unit cell of 1/1 Cd$_6$Yb (spacegroup I23).
The Cd (small) and Yb atoms (large) form a shell structure.
In the center Cd atoms are located on four vertices of a cube.
The next shell (the dodecahedral cavity) consists of Cd atoms placed on
the vertices of a dodecahedron.
The third shell is a Cd icosidodecahedron composed of triangles and
pentagons.
Yb atoms are located at the centers of the pentagons.
The remaining Cd atoms and Cd atoms of the icosidodecahedra in
neighboring unit cells (not shown) form a defect triacontahedron.
"Electronic States in 1/1 Cd6Yb and 1/1 Cd6Ca: Relativistic, correlation and structural effects",
Phys. Rev. B 70, 184205 (2004).


The regular array of 216 atoms shown on the left is for silicon in diamond structure, which turns
into the socalled
WWW model of amorphous Si, a
216atom cluster of amorphous Si shown on the right...

... via local rearrangements of bonds and
subsequent relaxation using the Keating potential.



Electronic structure of
the model is discussed in "Electronic properties of a realistic model
of amorphous silicon", S.K. Bose, K. Winer and O.K. Andersen.
Phys. Rev B 37, 6262 (1988). WWW stands for
F. Wooten, K. Winer and D. Weaire. (see Phys. Rev. Lett.
54, 1392 (1985).)

Teaching Assignments (202122)
PHYS 5P50  Advanced Quantum Mechanics I
(fall term)
PHYS 3P90  Classical Mechanics
(fall term)
(Reading course restricted to one student)
PHYS 3P90  Classical Mechanics
(winter term)
Teaching Assignments (202021)
PHYS 5P50  Advanced Quantum Mechanics I
(fall term)
PHYS 3P94  Mathematical Methods in Physics
(winter term)
Publications (since 1990)
 J. Kudrnovský, V. Drchal, S. K. Bose, and I. Turek, "Electronic and transport properties of a new quaternary Heusler alloy CoMnFeSi", Physical Review B 97 214404 (2018).
 S.K. Bose, J. Kudrnovský, and Y.Liu,"Structure and physical properties of quaternary Heusler alloy NiMnCuSb", Journal of Magnetism and Magnetic Materials 444, 338343 (2017).
 Y.Liu, S.K. Bose, and J. Kudrnovský, "4d magnetism: Electronic
structure and magnetism of some Mobased alloys"Journal of Magnetism and Magnetic Materials 423 1219 (2017).
 Y.Liu, S.K. Bose, and J. Kudrnovský, "Electronic structure and magnetism of
Ge(Sn)TMXTe1−X
(TM = V, Cr, Mn): A first principles study" AIP ADVANCES 6, 125005 (2016).
 A. Januszko, and S.K. Bose,
"Phonon spectra and temperature variation of bulk properties of Cu, Ag, Au and Pt using Sutton–Chen and modified Sutton–Chen potentials"Journal of Physics and Chemistry of Solids 82, 6775 (2015).
 A. Januszko, and S.K. Bose,
"Temperaturedependence of phonons, solid state properties and liquid structure of noble metals: A comparison of pairpotentials"
Journal of Physics and Chemistry of Solids 77, 3037 (2015).
 Y.Liu, S.K. Bose, and J. Kudrnovský,
"Halfmetallicity, magnetism and electrical resistivity of Sn1−xMnxTe alloys in rock salt and zinc blende structures"
Journal of Magnetism and Magnetic Materials,375, 1525 (2015).
 Y.Liu, S.K. Bose, and J. Kudrnovský, "Magnetism, halfmetallicity and electrical transport properties of V and Crdoped
semiconductor SnTe: A theoretical study", Journal of Applied Physics 114,213704 (2013).
Copyright (2013) American Institute of Physics. This article may be downloaded for
personal use only. Any other use requires prior permission of the author and the American Institute of Physics.
Pdf File
 L H Obied, D A Crandles, V N Antonov, S K Bose and O Jepsen, "Infrared spectroscopy and the ferromagnetic transition in Gd"(IOP Select article) Journal of Physics: Condensed Matter, 25 , 036002 (2013).
 Yong Liu, Yue Xing, S.K. Bose, and YongHong Zhao, "Halfmetallicity and ferromagnetism of TcX (X=C, Si and Ge) in zinc blende structure", Journal of Magnetism and Magnetic Materials, Vol. 327,
Pages 177–184, February 2013
Pdf File
 Y.Liu, S.K. Bose, and J. Kudrnovský, "Halfmetallicity and magnetism of GeTe doped with transition metals V, Cr,
and Mn: A theoretical study from the viewpoint of application in spintronics", Journal of Applied Physics 112,053902 (10 pages) (2012); see
also Condmat condmat:1209.1063
Copyright (2012) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.
Pdf File
 S. K. Bose, J. Kudrnovský, and V. Drchal, "Magnetism and Electronic Transport in (Cu,Ni)2MnSn Heusler Alloys under Ambient and Elevated Pressures",
World Journal of Engineering, 9(1) 1322 (2012).
Pdf File
 Yong Liu, S.K. Bose, J. Kudrnovský, "Magnetism and halfmetallicity of some Crbased alloys and their potential for application in spintronic devices",
World Journal of Engineering,9(2)125132 (2012) and also Vol. 8, Suppelement 1, p.725 (2011). (Proceedings of ICCE19, The Nineteenth Annual International Conference on Composites
and Nano Engineering, Shanghai, China, July 2430, 2011) Pdf File
 Shyamal K. Bose, J. Kudrnovský, and V. Drchal, "Magnetism of Quarternary Heusler alloys: (Cu,Ni)2MnSn as a case study",
World Journal of Engineering, Vol. 8, Suppelement 1, p139 (2011)(Proceedings of ICCE19, The Nineteenth Annual International Conference on Composites
and Nano Engineering, Shanghai, China, July 2430, 2011).
 S. K. Bose, J. Kudrnovsky, V. Drchal, and I. Turek,
"Pressure dependence of Curie temperature and resistivity in complex Heusler alloys", Phys. Rev. B.84,174422 (2011), also at Condmat condmat:1010.3025v2
 S. K. Bose, J. Kudrnovsky, V. Drchal, and I. Turek,
"Magnetism of mixed quaternary Heusler alloys: (Ni,T)2MnSn (T=Cu,Pd) as a case study" Physical Review B 82, 174402 (2010); also at Condmat condmat:1008.4060.
(Selected for the November 8, 2010 issue of Virtual Journal of Nanoscale Science & Technology.)
 Y. Liu, S.K. Bose, J. Kudrnovsky," Firstprinciples theoretical studies of halfmetallic
ferromagnetism in CrTe" Physical Review B 82, 094435(2010).(This is a revised version of
condmat:1005.2554v1)
 B. Mitrovic and S. K. Bose, Monte Carlo study of the XYmodel
on Sierpinski gasket,Phase Transitions, 83,
pp. 572580 (2010) (condmat/1006.2138<
/a>).
 S.K. Bose, and J. Kudrnovsky, "Exchange interactions and Curie temperatures in Crbased alloys in Zinc Blende structure: volume and compositiondependence from firstprinciples calculations", Physical Review B 81, 054446 (2010), also at condmat:0912.1760v2.
 S.K. Bose,"Electronphonon coupling and spinfluctuations in 3 and 4$d$ transition
metals: implications for superconductivity and its pressuredependence",
Journal of Physics: Condensed Matter, 21 , 025602 (2009).
Pdf File
 S.K. Bose and J. Kortus, "Electronphonon coupling in metallic solids from density
functional theory", in Vibronic and electronphonon interactions
and their role in modern chemistry and physics , Transworld Research Network,
Kerala, India, ISBN: 9788178953366, editor: Takashi Kato, pp. 162 (2009).
Original manuscript
Publisher's version
 S.K. Bose, "Linear response results for phonons and electronphonon coupling in hexagonal close packed Sc spin fluctuations, and implications for superconductivity", Journal
of Physics: Condensed Matter , 20 , 045209 (2008).
Pdf File
 Qiuping Bian, S.K. Bose, and R.C. Shukla,
"Vibrational and Thermodynamic Properties of Metals from a model
EmbeddedAtom Potential", Journal of Physics and Chemistry of Solids , Vol. 69 , 168181
(2008).
Pdf File
 J. Dolinsek, P.J. McGuiness, M. Klanjsek, I. Smiljanic, A. Smontara, E.S. Zijlstra, S.K. Bose,
I.R. Fisher, M.J. Kramer, and P.C. Canfield,
" Reply to
'Comment on `Extrinsic origin of the insulating behavior of polygrain icosahedral AlPdRe quasicrystals' " Physical Review B 76, 216202 (2007).
 J. Dolinsek, P.J. McGuiness, M. Klanjsek, I. Smiljanic, A. Smontara, E.S. Zijlstra, S.K. Bose,
I.R. Fisher, M.J. Kramer, and P.C. Canfield,
"Extrinsic origin of the insulating behavior of polygrain icosahedral AlPdRe quasicrystals",
Physical Review B 74, 134201 (2006).
 T. Keller, P. Aynajian, K. Habicht, L. Boeri, S.K. Bose, and B. Keimer,
"Momentumresolved
electronphonon interaction in lead determined by neutron resonance spinecho spectroscopy",
Physical Review Letters 96, 225501 (2006) .
 E.S. Zijlstra and S.K. Bose, " Negative valence of Mn in iAlPdMn quasicrystals", Philosophical
Magazine 86 (68) FebMar : 717723 (2006).
 S.K. Bose, and E.S. Zijlstra,
"Electronic structure, electronphonon coupling and superconductivity of isotypic noncentrosymmetric
crystals Li2Pd3B and Li2Pt3B", Physica C: Superconductivity, Volume 432, Issues 34,
173181 (2005).
Pdf File
 S.K. Bose, T. Kato, and O. Jepsen,
"Superconductivity in boron under pressure: A fullpotential linear muffintin orbitals study"
Phys. Rev. B 72, 184509 (2005).
 E. S. Zijlstra, S.K. Bose, M. Klanjsek, P. Jeglic, and J. Dolinsek,
"Ab initio study of icosahedral AlPdMn quasicrystals: Structural model, electric field gradients, and negative valence of Mn", Phys. Rev. B 72, 174206 (2005).
 E. S. Zijlstra, S.K. Bose, and J. Dolinsek,
"Structural model and electronic structure of icosahedral AlGaPdMn quasicrystal",
Phys. Rev. B 72, 092203 (2005).
 E. S. Zijlstra, S.K. Bose, and R. Tamura, "Electronic States in 1/1 Cd6Yb and 1/1 Cd6Ca: Relativistic, correlation and
structural effects", Phys. Rev. B 70, 184205 (2004).
 E. S. Zijlstra and S. K. Bose,
"Atomic Structure, Electronic States, and Stability of Icosahedral Quasicrystals",
Mat. Res. Soc. Symp. Proc. Vol. 805, LL4.3.17 (2004).
 E. S. Zijlstra, J. Kortus, M. Krajci, Z. M. Stadnik, and S. K. Bose,
"Structure, electronic density of states and electric field gradients of icosahedral AlCuFe: An ab initio study of the original and a modified Cockayne
model", Phys. Rev. B 69, 094206 (2004).
 K. Samokhin, E.S. Zijlstra, and S.K. Bose,"CePt3Si: An Unconventional Superconductor without Inversion Center"
Phys. Rev. B,69, 094514 (2004).
 B. Mitrovic, K. Samokhin, and S.K. Bose, Anisotropy in the helicity modulus of a
quantum 3D XYmodel: application to YBCO J. Phys.: Condens. Matter, 15, 75637569 (2003).
 B. Mitrovic, S.K. Bose, and K. Samokhin. Anisotropy
in the helicity modulus of a 3D XYmodel: application to YBCO. J. Phys.: Cond.
Matter, 15, 2207 (2003).
 E.S. Zijlstra and S.K. Bose. Detailed ab
initio electronic structure study of two approximants to AlMn based icosahedral
quasicrystals. Phys. Rev. B, 67, 224204 (2003).
 S.K.Bose, O.V. Dolgov, J. Kortus, O. Jepsen, and O.K. Andersen.
Pressuredependence of electronphonon coupling and
the superconducting phase in hcp Fe: A linear response study. Phys. Rev. B,
67, 21451828 (2003).
 F.S. Razavi, S.K. Bose, and H. Ploczek. Effect of
pressure on the superconductivity of MgB_{2}. Physica C, 366,
739, 2002.
 K. Lagarec, D.G. Rancourt, S.K. Bose, and R.A. Dunlap, "Observation of a compositioncontrolled highmoment/lowmoment transition in the face
centered cubic FeNi system", Phase Transition 75, 2119 (2002).
 K. Lagarec, D.G. Rancourt, S.K. Bose, B. Sanyal, and R.A. Dunlap.
Observation of a compositioncontrolled highmoment/lowmoment transition in the face
centered cubic FeNi system: Invar effect is an expansion, not a contraction.
J. Magn. Magn. Mater., 236, 10730, 2001.
 B. Sanyal, S.K. Bose, V. Drchal, and J. Kudrnovsky.
Ordering and segregation in XPt (X=V, Cu, and Au) random alloys. Phys. Rev. B,
64, 134111, 2001.
 B. Sanyal and S.K. Bose. Electronic structure
and related thermal and magnetic properties of some ternary Invar alloys.
Phys. Rev. B, 62, 1273042, 2000.
 S.K. Bose. Electronic structure of
liquid mercury.
J. Phys.: Condens. Matter, 11 45974615, 1999.
 S.K. Bose. Electronic structure and
related properties of metallic glasses: Linear muffintin approach.
Metall. Mater. Trans. A, 29A, 185363, July 1998.
 S.K. Bose. Tightbinding calculations
of electronic structure and resistivity of liquid and amorphous
metals.
Mat. Res. Soc. Symp. Proc., 491, edited by P.E.A. Turchi, A. Gonis, and
L. Colombo (MRS, 1998) 10516, 1998.
 R.W. Reid, S.K. Bose, and B. Mitrovic.
Monte Carlo study of the XY model on
Penrose lattices.
J. Phys.: Condens. Matter, 10, no. 10, 230321,
1998.
 R.W. Reid, S.K. Bose, and B. Mitrovic.
Possible twodimensional XY spin/gauge
glasses on periodic and quasiperiodic lattices.
J. Phys.: Condens. Matter, 9, no. 34, 714159,
1997.
 S.K. Bose, V. Drchal, J. Kudrnovsky, O. Jepsen, and O.K. Andersen.
Theoretical study of ordering in FeAl alloys
based on a densityfunctional generalizedperturbation method.
Phys. Rev. B, 55, 818493, 1997.
 R.W. Reid, S.K. Bose, and B. Mitrovic.
Classical planar model on frustrated two
dimensional quasiperiodic lattices: possibility of spin/gauge glass phase.
Physica A, 239, 15665, 1997.
 R.W. Reid, S.K. Bose, and B. Mitrovic.
Spinglass behavior of frustrated
twodimensional Penrose lattice in the classical planar model.
Phys. Rev. B, 54, R740, 1996.
 S.K. Bose, J. Kudrnovsky, V. Drchal, O. Jepsen and O.K. Andersen.
Ordering tendencies in FeAl alloys in
magnetic and nonmagnetic models.
Mater. Sci. Eng. B, 37, 237, 1996.
 R. F. Sabiryanov, S.K. Bose, and S.E. Burkov.
Electronic structure and stability
of a model of the decagonal quasicrystal AlCuCo.
J. Phys.: Condens. Matter, 7, 543759, 1995.
.
 R. F. Sabiryanov, S.K. Bose, and O.N. Mryasov.
Effect of topological disorder on the
itinerant magnetism of Fe and Co.
Phys. Rev. B, 51, 895873, 1995.
 F. Hamed, F. S. Razavi, S. K. Bose, and T. Startseva,
"Spin fluctuations in metallic glasses Zr75(NixFe1x)25 at ambient and higher pressures,",
Phys. Rev. B 5296749678 (1995).
 R. F. Sabiryanov and S.K. Bose.
The decagonal planewave model for
2 and 3D quasicrystals.
J. Phys.: Condens. Matter, 6, 6197210, 1994.
 S. K. Bose, O. Jepsen, and O. K. Andersen.
An electronic structure and
resistivity calculation for liquid La.
J. Phys.: Condens. Matter, 6, 2145, 1994.
 J. Kudrnovsky, J.V. Drchal, S.K. Bose, I. Turek, and A. Pasturel.
Electronic properties of
random surfaces. Comput. Mater. Sci., 2,
379, 1994.
 S. K. Bose, O. Jepsen, and O. K. Andersen.
Realspace calculation of the electrical
conductivity of liquid 3d transition metals.
Phys. Rev. B, 48, 4265, 1993.
 J. Kudrnovsky, I. Turek, V. Drchal, P. Weinberger, S.K. Bose, and
A. Pasturel.
Selfconsistent Green's function method
for surfaces of random alloys. Phys. Rev. B,
47, 16525, 1993.
 S. K. Bose, S. Satpathy, and O. Jepsen.
Semiconducting CsSnBr3.
Phys. Rev. B, 47, 4276, 1993.
 J. Kudrnovsky, S. K. Bose, and V. Drchal.
Origins of Surface Alloy Formation:
Cu(001)C(2x2)Pd as a Case Study. Phys. Rev. Lett.,
69, 308, 1992.
 S. K. Bose, J. Kudrnovsky, O. Jepsen, and O. K. Andersen,
"Electronic structure of ordered and disordered CuxPd1x alloys via the linearmuffintinorbitals method",
, Phys. Rev. B 4582728282 (1992).
 J. Kudrnovsky, I. Turek, V. Drchal, P. Weinberger, N. E. Christensen, and S. K. Bose,
"Selfconsistent Green'sfunction method for random overlayers",
Phys. Rev. B 4642224228 (1992).
 R. C. Shukla, S. K. Bose, and R. F. Delogu,
"Comparison of Monte Carlo and anharmoniclatticedynamics results for the thermodynamic properties and atomic meansquare
displacement of Xe using the Morse potential", Phys. Rev. B 45, 1281212820 (1992).
 J. Kudrnovsky, S.K. Bose, and O. Jepsen, Dependence of the electronic structure on local atomic order in ternary Cu2NiZn alloys. Phys. Rev. B, 43, 14409 (1991).
 F. Hamed, F.S. Razavi, H. Zaleski, and S.K. Bose, Pressure dependence of spin fluctuations in metallic glasses Ni25Zr75 and Fe100xZrx (x=75,80). Phys. Rev. B, 43, 3649 (1991).
 J. Kudrnovsky, S. K. Bose, and O.K. Andersen, Comparative study of the electronic structure of ordered, partially ordered and disordered phases of the Cu3Au alloy. Phys. Rev. B, 43, 4613 (1991).
 S.K. Bose, J. Kudrnovsky, F.S. Razavi and O.K. Andersen, Pressure dependence of electronic densities of states and superconducting transition temperatures in NiZr glasses. Phys. Rev. B 43, 110 (1991).
 S.K. Bose, J. Kudrnovsky, O. Jepsen and O.K. Andersen, Calculation of electronic structure of ordered and disordered binary (AB) alloys using the LMTO parameters of the pure (A and B) Components, in High Temperature Ordered Intermetallic Alloys IV. MRS Publication 213, ed. by L. Johnson, D.P. Pope and J.O. Stiegler. Materials Research Society, Pittsburgh (1991).
 S.K. Bose, J. Kudrnovsky, O. Jepsen and O.K. Andersen, Electronic structure of ordered and disordered Cu50 Pd50 and Cu75Pd25 alloys, in High Temperature ordered Intermetallic Alloys IV. MRS Publication, 213, ed. by L. Johnson, D.P. Pope and J.O. Stiegler. Materials Research Society, Pittsburgh, 95 (1991).
 J. Kudrnovsky, S.K. Bose and O.K. Andersen, Electronic structure of sputterdeposited FeCu and FeAg alloy films, J. Phys. Soc. Jpn. 59, 4511 (1990).
 J. Kudrnovsky, S.K. Bose and O.K. Andersen, Electronic structure of sputterdeposited alloy films: Application to the FeCuAg system, J. Phys.: Cond. Matter 2, 6847 (1990).
 S.K. Bose, J. Kudrnovsky, M. van Schilfgaarde, P. Bloechl, O. Jepsen, M. Methfessel, A.T. Paxton, and O.K. Andersen, Electronic structure of ordered and disordered Pd3Fe. J. Magnetism and Magnetic Materials 87, 97 (1990).
 S.K. Bose, J. Kudrnovsky, I.I. Mazin, and O.K. Andersen, Effect of disorder on the electronic structure of palladium, Phys. Rev. B 41, 7988 (1990).
 S.K. Bose and J.D. Poll, Roton and vibron density of states in solid parahydrogen, Can. J. Phys. 68, 159 (1990)

