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Pramana – Journal of Physics Pramana – journal of physics Volume 89 July–December 2017 Published by Indian Academy of Sciences Bangalore Pramana – journal of physics A monthly journal of physics published by the Indian Academy of Sciences in collaboration with Indian National Science Academy and Indian Physics Association. The journal publishes refereed papers covering current research in physics, both original research articles and invited reviews. Pramana also publishes special issues devoted to (a) advances in specifi c areas of physics and (b) Proceedings of select high quality conferences. Editor Umesh V Waghmare Jawaharlal Nehru Centre for Advanced Scientifi c Research, Bengaluru Associate Editors Dipankar Bhattacharya Aswini Ghosh Inter-University Centre for Astronomy Indian Association for the Cultivation & Astrophysics, Pune of Science, Kolkata Editorial Board Satyajit Banerjee Amlan Jyoti Pal Indian Institute of Technology, Kanpur Indian Association for the Cultivation of Science, S L Chaplot Kolkata Bhabha Atomic Research Centre, Mumbai Awadhesh Prasad Debajyoti Choudhury University of Delhi, Delhi University of Delhi, Delhi D Narayana Rao Amita Das University of Hyderabad, Hyderabad Institute for Plasma Research, Gandhinagar Tanusri Saha-Dasgupta Shankar Prasad Das SN Bose National Centre for Basic Sciences, Kolkata Jawaharlal Nehru University, New Delhi Subir Sarkar Bhupendra Nath Dev Rudolf Peierls Centre for Theoretical Physics, UK Indian Association for the Cultivation of Science, Kolkata Prabodh Shukla Abhishek Dhar North-Eastern Hill University, Shillong Intl. Ctr for Theoretical Sci., TIFR, Bengaluru Yashwant Singh Rama Govindarajan Banaras Hindu University, Varanasi TIFR Centre for Interdisciplinary Sciences, Hyderabad K R Sreenivasan Sourendu Gupta New York University, USA Tata Institute of Fundamental Research, Mumbai Dinesh Kumar Srivastava R K Kotnala Variable Energy Cyclotron Centre, Kolkata National Physical Laboratory, New Delhi Kandaswamy Subramanian P B Sunil Kumar Inter-Univ. Centre for Astron. and Astrophys, Pune Indian Institute of Technology Palakkad, Palakkad B V R Tata Indranil Mazumdar University of Hyderabad, Hyderabad Tata Institute of Fundamental Research, Mumbai Gautam Vemuri Narayana Menon Indiana University-Purdue University, Indianapolis, University of Massachusetts, USA USA Tapan Kumar Nayak S Yashonath Variable Energy Cyclotron Centre, Kolkata Indian Institute of Science, Bengaluru Editor of Publications Amitabh Joshi Jawaharlal Nehru Centre for Advanced Scientifi c Research, Bengaluru Associate Editor of Publications Durgadas P Kasbekar Centre for DNA Fingerprinting and Diagnostics, Hyderabad Editorial Offi ce Editorial Staff Indian Academy of Sciences, C V Raman Avenue, M Srimathi P.B. No. 8005, Bengaluru 560 080, India Usha S Philip Telephone: 80-2266 1200; 2266 1247; 2266 1248 Telefax: 91-80-2361 6094 Email: [email protected]; Website: http://www.ias.ac.in/pramana/ Subscription Rates 2017: Institutions: ₨1100/year; Individuals: ₨900/2 years; per copy: ₨50 All correspondence regarding subscription within India should be addressed to The Circulation Department of the Academy. Email: [email protected] International subscriptions are processed by Springer (www.springer.com) The Americas (North, South, Central and the Caribbean): [email protected] Outside the Americas: [email protected] © 2017 by the Indian Academy of Sciences. All rights reserved. For “Information for contributors”, please see www.ias.ac.in/pramana/author.htm Pramana – journal of physics CONTENTS – VOLUME 89 (July–December 2017) Number 1, July Proceedings of the 3rd E-Workshop/Conference on Computational Condensed Matter Physics and Materials Science Preface .................................................................................................................................................. 1 The effects of different possible modes of uniaxial strain on the tunability of electronic and band structures in MoS2 monolayer nanosheet via fi rst-principles density functional theory ...................... ....................................... Dimple, Nityasagar Jena, Shounak Dhananjay Behere and Abir De Sarkar 2 Structural characterization of Mg substituted on A/B sites in NiFe2O4 nanoparticles using autocombustion method ..................................................................................................... Manojit De and H S Tewari 3 Structural and optical characteristics of Ce, Nd, Gd, and Dy-doped Al2O3 thin fi lms ......................... ......................................................................................Ashwini S Varpe and Mrinalini D Deshpande 4 Electronic structure and optical properties of prominent phases of TiO2: First-principles study......... .................................................................................... Santosh Singh and Madhvendra Nath Tripathi 5 Magnetic interactions and electronic structure of Pt2Mn1−xYxGa (Y = Cr and Fe) system: An ab-initio calculation ................................................................................... Tufan Roy and Aparna Chakrabarti 6 Computational studies of third-order nonlinear optical properties of pyridine derivative 2-aminopyridinium p-toluenesulphonate crystal ............................................. Anuj Kumar and Mahesh Pal Singh Yadav 7 A fragment-based approach towards ab-initio treatment of polymeric materials ................................. .............................................................Reshma S Pingale, Subhash S Pingale and Anjali Kshirsagar 8 Electronic and structural investigation of buckled antimonene using density functional theory calculation .................................................... Md Shahzad Khan, Rahul Ratn and Anurag Srivastava 9 Design and analysis of MEMS MWCNT/epoxy strain sensor using COMSOL .................................. .....................................................................................................Gaurav Sapra and Preetika Sharma 10 Density functional study of AgScO2: Electronic and optical properties .............................................. .............................................................. K C Bhamu, Jagrati Sahariya, Rishi Vyas and K R Priolkar 11 Spectroscopic and chemical reactivity analysis of D-Myo-Inositol using quantum chemical approach and its experimental verifi cation ................. Devendra P Mishra, Anchal Srivastava and R K Shukla 12 A theoretical study on the B3 phases of ZnSe: Structural and electronic properties ............................ ................................................................................................Khoirom Kabita and B Indrajit Sharma 13 Optical properties of boron-group (V) hexagonal nanowires: DFT investigation ................................ .......................................................................B Santhibhushan, Mahesh Soni and Anurag Srivastava 14 Structural and morphological characterization of CdSe:Mn thin fi lms ................................................ ........................................................................................................Sarika Singh and A K Shrivastava 15 Microscopic theory of substrate-induced gap effect on real AFM susceptibility in graphene ............. ............................................................................................Sivabrata Sahu, S K Panda and G C Rout 16 Dielectric constant of graphene-on-polarized substrate: A tight-binding model study ........................ .................................................................................... Sivabrata Sahu, S K S Parashar and G C Rout 17 Quantum chemical computation by DFT application of NLO molecule 2-aminopyridinium p- toluenesulphonate .............................................................Mahesh Pal Singh Yadav and Anuj Kumar 18 Volume Contents Number 2, August Design of multistable systems via partial synchronization ................................................................... ................................................................ Mohammad Ali Khan, Mayurakshi Nag and Swarup Poria 19 Infl uence of DC arc current on the formation of cobalt-based nanostructures ..................................... ................................................................................ P B Orpe, C Balasubramanian and S Mukherjee 20 Electro-optic response of metal halide CsPbI3: A fi rst-principles study .............................................. ......................................................................................... Amreen Bano, Preeti Khare and N K Gaur 21 Ab-initio calculations of electric fi eld gradient in Ru compounds and their implication on the nuclear quadrupole moments of 99Ru and 101Ru ............................................................................. S N Mishra 22 New interior solution describing relativistic fl uid sphere ..................................................................... .................................................................... Ksh Newton Singh, Narendra Pradhan and Neeraj Pant 23 A novel technique for active vibration control, based on optimal tracking control .............................. .............................................................. Behrouz Kheiri Sarabi, Manu Sharma and Damanjeet Kaur 24 Effect of temperature on InxGa1−xAs/GaAs quantum dots .................................................................... ................................... Mahdi Ahmadi Borji, Ali Reyahi, Esfandiar
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