Paper published/submitted in Scientific Journals:


After Joining IIT Bombay :


81. Spontaneous anion-exchange synthesis of optically active mixed-valence Cs2Au2I6 perovskite from layered CsAuCl4 perovskite

Bhawna Kalonia, Mrinmoy Roy, Vikram, Hitesh Borkar, Aftab Alam* and M Aslam

Chem. Comm. 57, 1478-1481 (2021)


80. Spontaneous Ion Migration via Mechanochemical Ultrasonication in Mixed Halide Perovskite Phase formation: Experimental and Theoretical Insights

Mrinmoy Roy, Vikram, Urvi Dedhia, Aftab Alam* and M Aslam

J. Phys. Chem. Lett. 12, 1189-1194 (2021)


79. Effect of Pd Alloying on Structural, Electronic and Magnetic properties of L1_0 Fe-Ni

Prashant Singh, Debashish Das, Duane D Johnson, Raymundoi Arroyave and Aftab Alam*

J. Phys.: Condense Matter 33, 154003 (2021) [Invited Special Issue Article]


78. Spin-gapless Semiconductors: Fundamental and Applied Aspects

Deepika Rani, Lakhan Bainsla, Aftab Alam* and K G Suresh

J. Appl. Phys. 128, 220902 (2020) [Invited Perspective Article]


77. Origin of High Nonradiative Recombination and Relevant Optoelectronic Properties of Ba_2Bi_{1+x}Nb_{1-x}O6: Candidate for Photo(electro)catalysis and Photovoltaic Applications

Jiban Kangsabanik, Hitesh Borkar, Bhawna, M S Siddiqui, M Aslam and Aftab Alam*

Adv. Optical Mater. 2000901, 1-10 (2020) [Featured in "Hot Topic: Photocatalysis" Section of Wiley]


76.  Symmetry protection and giant Fermi arcs from multifold fermions in binary, ternary and quaternary compounds

C K Barman, Chiranjit Mondal, Sumiran Pujari, Biswarup Pathak and Aftab Alam*

Phys. Rev. B 102, 155147 (2020)


75. Enhanced Visible Light Absorption in Layered Cs3Bi2Br9 Perovskites: Heterovalent Pb(2+) Substitution-Induced Defect Band Formation

Mrinmoy Roy, Supriti Ghorui, Bhawna, Jiban Kangsabanik, Rekha Yadav, Aftab Alam* and M Aslam

J. Phys. Chem. C 124, 19484-19491 (2020)


74.  Symmetry driven topological phases in XAgBi (X=Ba,Sr): An Ab-initio Hybrid Functional Calculation

C K Barman, Chiranjit Mondal, Biswarup Pathak and Aftab Alam*

Phys. Rev. Mater. 4, 084201 (2020)


73.  Contrasting temperature dependence of band gap in CH3NH3PbX3 (X=I,Br,Cl): Insight from lattice dilation and electron-phonon coupling

Rishabh Saxena, Jiban Kangsabanik, Aftab Alam* and D Kabra et al.

Phys. Rev. B 102, 081201 (Rapid) (2020)


72.  Robust topological Hall effect driven by tunable non-coplanar magnetic state in Mn-Pt-In inverse tetragonal Heusler alloys

Bimalesh Giri, Arif Iqbal Mallick, Charanpreet Singh, P V Prakash Madduri, Francoise Damay, Aftab Alam and A K Nayak

Phys. Rev. B 102, 014449 (2020)


71. Reliable Prediction of New Quantum Materials for Topological and Renewable Energy Applications: A High-Throughput Study

Bhawna Sahni, Vikram, Jiban Kangsabanik and Aftab Alam*

J. Phys. Chem. Lett. 11, 6364-6372 (2020)


70. Ab-initio Discovery of Stable Double Perovskite Oxides Na2BIO6 (B=Bi, In) with Promising Optoelectronic Properties

Jiban Kangsabanik and Aftab Alam*

J. Phys. Chem. Lett. 11, 5148-5155 (2020)


69.  Unique Dirac and Triple point Fermiology in simple transition metals and their binary alloys

Chiranjit Mondal, C K Barman, Shuvam Sarkar, Sudipta Roy Barman, Aftab Alam* and Biswarup Pathak

Phys. Rev. B 101, 155108 (2020)


68.  First-principles concentration-wave approach to predict incipient order in high entropy alloys: case of Ti_{0.25}CrFeNiAl_{x}

Prashant Singh, A V Smirnov, Aftab Alam* and Duane D Johnson

Acta Materialia 189, 248-254 (2020)


67.  Lattice Dynamics and Electron-Phonon Coupling in Lead-Free Cs2AgIn_{1-x}Bi_{x}Cl6 Double Perovskite Nanocrystals

Debjit Manna, Jiban Kangsabanik, T K Das, Debashish Das, Aftab Alam* and Aswani Yella

J. Phys. Chem. Lett. 11, 2113-2120 (2020)


66.  Half-metallic ferromagnetism and Ru-induced localization in quaternary Heusler alloy CoRuMnSi

Y Venkateswara, Deepika Rani, K G Suresh and Aftab Alam*

J. of Magnetism and Magnetic Materials 502, 166536 (2020)


65. Vikram, Bhawna Sahni, C K Barman and Aftab Alam*

Reply to comment on " Accelerated Discovery of New 8-Electron Half-Heusler Compounds as Promising Energy and Topological Quantum Materials" 

J. Phys. Chem. C 123 (12), 7074 (2020) [Reply]


64.  Optoelectronic Properties and Defect Physics of Gold Mixed Valence Halide Perovskites: Potential Lead-free Photovoltaic Absorber

J Kangsabanik, S Ghorui, M Aslam and Aftab Alam*

Phys. Rev. Applied 13, 014005 (2019) (Editors' Suggestion)


63.  Type-II Dirac states in full Heusler compounds XInPd2 (X=Ti, Zr and Hf))

Chiranjit Mondal, C K Barman, Biswarup Pathak and Aftab Alam*

Phys. Rev. B 100, 245151 (2019)


62.  Application of innovative one dimensional periodic isolation systems for seismic response reduction of bridges

Saumitra Jain, Althaf VS Shaik, Arghadeep Laskar and Aftab Alam*

Advances in Structural Engineering 1-16 (2019)


61.  A measure of authorship by publications

Conan Mukherjee, Ranojoy Basu and Aftab Alam*

Manag. and Decision Economics 1-8 (2019)


60.  Co-existence of spin semi-metallic and Weyl semi-metallic behavior in FeRhCrGe

Y Venkateswara, S S Samantham, P D Babu, K G Suresh and Aftab Alam*

Phys. Rev. B 100, 180404 (Rapid) (2019)


59.  High performance ternary alkali nitrides for renewable energy applications

Jiban Kangsabanik and Aftab Alam*

Phys. Rev. Material 3, 105405 (2019)


58.  Experimental and Theoretical Investigation on the possible half-metallic behavior of equiatomic quaternary Heusler alloys : CoRuMnGe and CoRuVZ (Z=Al, Ga)

Deepika Rani, Lakhan Bainsla, K G Suresh and Aftab Alam*

J. Magnetism and Magnetic Materials 492, 165662 (2019)


57.  Broken symmetry driven topological semi-metal to gaped phase transitions in SrAgAs

C Mondal, C K Barman, Aftab Alam* and B Pathak

Phys. Rev. B 99, 205112 (2019)


56.  Composition-Controlled Synthesis of Hybrid Perovskite Nanoparticles by Ionic Metathesis: Bandgap Engineering from Experiments and Theoretical Calculations

Mrinmoy Roy, Vikram, S Banerjee, Arijit Mitra, Aftab Alam* and M . Aslam

Chemistry: A European Journal 25, 1-11 (2019)

(Invited for a Graphical cover page)

55.  Accelerated discovery of new 8-electron half-Heusler compounds as promising energy and topological quantum materials

Vikram, Bhawna Sahni, C K Barman and Aftab Alam*

J. Phys. Chem. C 123 (12), 7074-7080 (2019)


54.  Spin-gapless semiconducting nature of Co-rich Co_{1+x}Fe_{1-x}CrGa

Deepika Rani, Enamullah, Lakhan Bainsla, K G Suresh and Aftab Alam*

Phys. Rev. B 99, 104429 (2019)


53.  Revealing the nature of antiferro-quadrupolar ordering in cerium hexaboride CeB_6

C K Barman, P Singh, D D Johnson and Aftab Alam*

Phys. Rev. Lett. 122, 076401 (2019)


52.  Quaternary Heusler alloy: An ideal platform to realize triple point fermions

C K Barman, C Mondal, B Pathak and Aftab Alam*

Phys. Rev. B 99, 045144 (2019)


51.  Emergence of Topological insulator and Nodal line semi-metal states in XZBi (X=Na, K, Rb, Cs; Z=Ca, Sr)

C Mondal, C K Barman, Sourabh Kumar, Aftab Alam* and B Pathak

Scientific Reports 9, 527 (2019)


50.  Topological nontrivial phase in the hexagonal antiperovskites A3BiB (A=Ba,Sr ; B=P,N)

C K Barman, Chiranjit Mondal, Vijay Singh, Biswarup Pathak and Aftab Alam*

Phys. Rev. B 98, 245149 (2018)


49.  Origin of local atomic order and disorder in Co2Fe_{1-x}Cr_{x}Si Heusler Alloys : Theory and Experiment

Deepika Rani, Jiban Kangsabanik, K G Suresh, N Patra, D Bhattacharya, S N Jha and Aftab Alam*

Phys. Rev. Applied 10, 054022 (2018)


48.  Enhanced thermoelectric performance of Mg2Si_{1-x}Sn_{x} co-doped with Bi and Cr

Vikram, D D Johnson and Aftab Alam*

Phys. Rev. B 98, 115204 (2018)


47.  Effect of Fe substitution for Ti on the structural and magnetic properties of half-metallic ferromagnet Co2TiSn

D Rani, K G Suresh and Aftab Alam*

AIP Conference proceedings 1953, 120007 (2018)


46.  Double Perovskites overtaking the single perovskites: A set of new solar harvesting materials with much higher stability and efficiency

Jiban Kangsabanik, Vipinraj Sugathan, Anuradha Yadav, Aswani Yella, and Aftab Alam*

Phys. Rev. Materials 2, 055401 (2018)


45.  Topological phase transition in ternary Half-Heusler alloy ZrIrBi

C K Barman and Aftab Alam*

Phys. Rev. B 97, 075302 (2018)


44.  Competing magnetic and spin gap-less semiconducting behaviour in fully compensated ferrimagnet CrVTiAl: Theory and Experiment

Y. Venkateswara, Sachin Gupta, S. Shanmukharao Samatham, Manoj Raama Varma, Enamullah, K. G. Suresh  and Aftab Alam*

Phys. Rev. B 97, 054407 (2018)


43.  Structural, electronic, magnetic and transport properties of equiatomic quaternary Heusler Alloy CoRhMnGe: Theory and Experiment

Deepika Rani, Enamullah, K G Suresh, A K Yadav, D Bhattacharya, M R Varma, Aftab Alam*

Phys. Rev. B 96, 184404 (2017)


42.  Anomalous random correlations of force constants on the lattice dynamical properties of disordered Au-Fe alloys

Jiban Kangsabanik, R K Chouhan, D D Johnson and Aftab Alam*

Phys. Rev. B 96, 100201 (Rapid) (2017)


41.  Bismuth based Half Heusler Alloys with giant thermoelectric figure of merit

Vikram, Jiban Kangsabanik, Enamullah and Aftab Alam*

Journal Materials Chemistry A 5, 6131-6139 (2017)


40.  La-doped CH3NH3BaI3 : A promising transparent conductor

Jiban Kangsabanik, Vikram and Aftab Alam*

AML 8(4), 342-345 (2017)


39.  Crystal structure, stability and optoelectronic properties of the organic-inorganic wide-band-gap perovskite CH3NH3BaI3: Candidate for transparent conductor applications

Akash Kumar, K. R. Balasubramaniam, Jiban Kangsabanik, Vikram, and Aftab Alam*

Phys. Rev. B 94, 180105 (Rapid) (2016)


38.  Half-metallic, Co-based quaternary Heusler Alloys for spintronics: Defect- and pressure-induced transitions and properties

 Enamullah, D. D. Johnson, K. G. Suresh, and Aftab Alam*

Phys. Rev. B 94, 184102 (2016)



37.  Electronic structure, magnetism and antisite disorder in CoFeCrGe and CoMnCrAl Alloys

Enamullah, Y. Venkateswara, Sachin Gupta, Manoj Raama Varma, Prashant Singh, K. G. Suresh and Aftab Alam*

Phys. Rev. B 92, 224413 (2015)



36.  Origin of spin gapless semiconductor behavior in CoFeCrGa : Theory and Experiment

Lakhan Bainsla, A. I. Mallick, Aftab Alam, K. G. Suresh et al.

Phys. Rev. B 92, 045201 (2015).



35.   High spin polarization and large spin splitting in equiatomic quaternary CoFeCrAl Heusler Alloy

Lakhan Bainsla, A. I. Mallick, Aftab Alam, K. G. Suresh et al.

J. of Magn. and Magnetic Materials 394, 82-86 (2015)


34.  Spin gapless semiconducting behavior in equiatomic quaternary CoFeMnSi Heusler alloy

Lakhan Bainsla, A. I. Mallick, Aftab Alam, K. G. Suresh and K. Hono  et al.

Phys. Rev. B 91, 104408  (2015).



33. Green’s function multiple-scattering theory with a truncated basis set: An Augmented -KKR formalism

Aftab Alam*, Suffian N Khan, A. V. Smirnov, D. M. Nicholson and Duane D. Johnson


Phys. Rev. B 90, 205102 (2014).


32.  Better (Non) Rare-Earth Magnets -  Using DFT Methods as a Computational Design Tool for Replacing Critical Materials

D. D. Johnson, A. Alam, A. Pathak, V. Pecharsky, K. Gschneidner Jr., R.W. McCallum

Proceedings : 23rd International Workshop on Rare-Earth and Future Permanent Magnets and Their Applications (REPM-2014), G.C. Hadjipanayis, C. H. Chen, J.P. Liu, editors, pp. 450-453, Annapolis, Maryland, USA (August 17-21, 2014)


31.  Mixed valency and site-preference chemistry for Cerium and its compounds : A predictive DFT study

Aftab Alam* and D. D. Johnson

Phys. Rev. B 89, 235126 (2014).



30.
  
Fermi surface and phase stability of Ba(Fe,M)2As2  with (M=Co, Ni,Cu, Zn)

S N Khan, Aftab Alam and D D Johnson

Phys. Rev. B 89, 205121 (2014).


29.  Interplay of force constants in the lattice dynamics of disordered alloys: An ab-initio study

R. K. Chouhan, Aftab Alam*, S. Ghosh and A Mookerjee

Phys. Rev. B 89, 060201(Rapid) (2014).


28.  Low-energy, planar magnetic defects in BaFe2As2: nanotwins, twins, antiphase and domain boundaries

S N Khan, Aftab Alam* and D D Johnson

Phys. Rev. B 88, 184515 (2013).



Before Joining IIT Bombay :

27. Lin-Lin Wang, ... Aftab Alam et al.

Native Defects in Tetradymite Bi2(Te_{x}Se_{3-x}) Topological Insulators

Phys. Rev. B 87, 125303 (2013).


26Aftab Alam, M Khan, R W McCallum and D. D. Johnson

Site-preference and valency for rare-earth sites in (R-Ce)$_2$Fe$_{14}$B magnets

Appl. Phys. Lett. 102, 042402 (2013).


25. Aftab Alam, B.G. Wilson and D. D. Johnson

Reply to comment on " Accurate and fast numerical solution of Poisson's equation for arbitrary, space-filling Voronoi polyhedra near-field corrections revisited " 

Phys. Rev. B 86, 127102 (2012).


24.  M G Kim,  Aftab Alam  et al.,

Effects of transition metal substitutions on the incommensurability and spin fluctuations in BaFe$_{2}$As$_{2}$ by elastic and inelastic neutron scattering

Phys. Rev. Lett. 109, 167003 (2012)


23. Aftab Alam, Biplab Sanyal and Abhijit Mookerjee

Effect of disorder on the electronic properties of graphene: A theoretical  approach

Phys. Rev. B 86, 085454 (2012).


22. Aftab Alam and D D Johnson

Structure and Relative Stability of (Meta)Stable Ordered, Partially-ordered and Disordered Al-Li Alloy Phases

Phys. Rev. B 85, 144202 (2012).


21. R. K. Chouhan, Aftab Alam, Subhradip Ghosh and Abhijit Mookerjee

Lattice Thermal Properties of substitutional Alloys : A theoretical approach

Conference Proceedings of the 31st International Thermal Conductivity Conference 2011, Canada,

Pg. 309 (DEStech. Publications, Inc.)


20. Aftab Alam, Rajiv K. Chouhan and Abhijit Mookerjee                                              

Thermal Conductivity and diffusion-mediated localization in Fe-Cr Alloys from first principles

Phys. Rev. B 84, 224309 (2011).


19. Aftab Alam, B.G. Wilson and D. D. Johnson

Accurate and fast numerical solution of Poisson's equation for arbitrary, space-filling Voronoi polyhedra near-field corrections revisited  

Phys. Rev. B 84, 205106 (2011).


18. Aftab Alam and D D Johnson

Chemically Mediated Quantum criticality in NbFe2

Phys. Rev. Lett. 107, 206401 (2011).


17. Aftab Alam, S.N. Khan, B.G. Wilson and D. D. Johnson

Efficient isoparametric integration over Complex Voronoi Polyhedra for Electronic Structure Calculations

Phys. Rev. B 84, 045105 (2011).


16. B. G. Wilson, D.D. Johnson, and Aftab Alam

Multi-center electronic structure calculations for plasma equation of state

High Energy Density Physics 7, 61-70 (2011).


15. Aftab Alam, Rajiv Kumar Chouhan and Abhijit Mookerjee

Phonon modes and vibrational entropy of disordered alloys with short-range order: A first-principles calculation 

Phys. Rev. B 83, 054201 (2011).


14. Aftab Alam, Brent Kraczek and D. D. Johnson

Structural, Magnetic and Defect Properties of Co-Pt-type Magnetic-Storage Alloys: density-functional theory study of thermal processing effects 

Phys. Rev. B 82, 024435 (2010).
Chosen as focused article of frontier research in Virtual journal of nanoscale Science & Technology, Vol. 22, Issue 7 (2010).


13. Aftab Alam and Abhijit Mookerjee

Ab-initio electronic structure calculation of  disorder ternary alloys : A reciprocal space formulation 

Phys. Rev. B 81, 184205 (2010).


12. Aftab Alam, T. Saha-Dasgupta and Abhijit Mookerjee

Ab-initio augmented space recursion to study complex multicomponent materials: Application to the pseudo-binary alloy (Ni,Pt)Al 

Phys. Rev. B 81, 054201 (2010).


11. Aftab Alam and D. D. Johnson

Optimal site-centered electronic-structure basis set from a displaced-center expansion: Improved results via a priori estimates of saddle-points in the density

Phys. Rev. B 80, 125123 (2009).


10. Aftab Alam and Abhijit Mookerjee

An augmented space approach to the study of random ternary alloys: I. Electronic structure with uncorrelated disorder and short range ordering 

J. Phys. : Condens Matter 21, 195503 (2009).


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

Electronic structure and phase stability of disordered hexagonal closed packed alloys

Phys. Rev. B 75, 134203 (2007).


8. Aftab Alam, Subhradip Ghosh and Abhijit Mookerjee

Phonons in disordered alloys : Comparison between augmented-space-based approximations for configuration averaging to integration from first principles 

Phys. Rev. B 75, 134202 (2007).


7. Aftab Alam and Abhijit Mookerjee 

Lattice thermal conductivity of disordered NiPd and NiPt alloys : A numerical study  

J. Phys. : Condens Matter 18, 4589-4608 (2006).


6. Kartick Tarafder, Kamal K. Saha, Aftab Alam and Abhijit Mookerjee

Response functions in disordered alloys : an approach via the augmented space recursion

Journal of Physics : conference series 29, 27 (2006).


5. Aftab Alam and Abhijit Mookerjee

Thermal transport and diffusivity in random alloys

Proceedings of the DAE Solid State Physics Symposium Vol. 50 679-680 (2005).


4. Aftab Alam and Abhijit Mookerjee

Lattice thermal conductivity of disordered binary alloys 

Phys. Rev. B 72, 214207 (2005).


3. Aftab Alam and Abhijit Mookerjee

Inelastic neutron scattering in random binary alloys : An augmented space approach 

Phys. Rev. B 71, 094210 (2005).


2. Aftab Alam and Abhijit Mookerjee

Phonons in disordered alloys

Proceedings of the DAE Solid State Physics Symposium Vol. 49 590-591 (2004).


1. Aftab Alam and Abhijit Mookerjee

Vibrational properties of phonons in random binary alloys : An augmented space recursive technique in  k-space representation

Phys. Rev. B 69, 024205 (2004).

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