Journal Publications

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2020

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1. Analytic models of phonon-point defect scattering, R. Gurunathan, R. Hanus, M. Dylla, Ankita Katre, G.J. Snyder, Physical Review Applied, 13 (3), 034011 (2020).

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2019

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1. Perspective on ab initio phonon thermal transport, L. Lindsay, Ankita Katre, A. Cepellotti, N. Mingo, Journal of Applied Physics, 126 (5), 050902 (2019).

2. A zero-dimensional lead-free hybrid perovskite-like material with a quantum-well structure, J. K. Pious, Ankita Katre, C. Muthu, S. Chakraborty, S. Krishna, V. C. Nair, Chemistry of Materials 31 (6), 1941-1945 (2019).

3. Thermal conductivity of crystalline AlN and the influence of atomic-scale defects, R. Xu, M. M. Rojo, S. M. Islam, A. Sood, B. Vareskic, Ankita Katre, N. Mingo, K. E. Goodson, D. Jena, E. Pop, arXiv preprint arXiv:1904.00345 (2019). 

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 2018

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1. Phonon transport unveils the prevalent point defects in GaN, Ankita Katre, J. Carrete, T. Wang, G. K. H. Madsen, N. Mingo, Physical Review Materials (Rapid), 2 (5), 050602 (2018).

2.  Resonant phonon scattering in semiconductors, B. Dongre, J. Carrete, Ankita Katre, N. Mingo, G. K. H. Madsen, Journal of Materials Chemistry C 6 (17), 4691-4697(2018).

3. Cystamine-configured lead halide based 2D hybrid molecular crystals: Synthesis and photoluminescence systematics, S Krishnamurthy, P Kour, Ankita Katre, S. Gosavi, S. Chakraborty, S. Ogale, Applied Physics Letters Materials 6 (11), 114204 (2018).

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2017

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1.  Exceptionally strong phonon scattering by B substitution in cubic SiC, Ankita Katre, J. Carrete, B. Dongre, G. K. H. Madsen, N. Mingo, Physical Review Letters 119 (7), 075902 (2017).

2. AlmaBTE: a solver of the space-time dependent Boltzmann transport equation for phonons in structured materials, J. Carrete, B. Vermeersch, Ankita Katre, A. Roekeghem, T. Wang, G. K. H. Madsen, N. Mingo, Computer Physics Communications, 220C, 351 (2017).

3. Phonon thermal transport in 2H, 4H and 6H silicon carbide from first principles, N.H. Protik, Ankita Katre, L. Lindsay, J. Carrete, N. Mingo, D. Broido, Materials Today Physics 1, 31-38 (2017).

4. Influence of antisite defects on the thermoelectric properties of Fe2VAl, S. Bandaru, Ankita Katre, J. Carrete, N. Mingo, P. Jund, Nanoscale and Microscale Thermophysical Engineering, 21, 237-246 (2017).

5. Evolution of hydrogen by few-layered black phosphorus under visible illumination, S. Muduli, E. Varrla, Y. Xu, S. Kulkarni, Ankita Katre, S. Chakraborty, S. Chen, T. C. Sum, R. Xu, N. Mathews, Journal of Materials Chemistry A 5 (47), 24847-24879 (2017).

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​ 2016

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1. Unraveling the dominant phonon scattering mechanism in the thermoelectric compound ZrNiSn, Ankita Katre, J. Carrete, N. Mingo, Journal of Materials Chemistry A 4 (41), 15940-15944 (2016).

2. Orthogonal tight-binding model for the thermal conductivity of Si, Ankita Katre, G. K. H. Madsen, Physical Review B 93 (15), 155203 (2016).

3. Lattice thermal conductivity of TixZryHf1-x-yNiSn half-Heusler alloys calculated from first principles: Key role of nature of phonon modes, S.N.H. Eliassen, Ankita Katre, G. K. H. Madsen, C. Persson, O. M. Løvvik, K. Berland, Physical Review B 95 (4), 045202 (2016).

4. Basal-plane thermal conductivity of nanocrystalline and amorphized thin germanane, G. Coloyan, N.D. Cultrara, Ankita Katre, J. Carrete, M. Heine, E. Ou, J. Kim, S. Jiang, L. Lindsay, N. Mingo, D. Broido, J. P. Heremans, J. Goldberger, L. Shi, Applied Physics Letters 109 (13), 131907 (2016).

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​ 2013 - 2015

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1. Calculating the thermal conductivity of the silicon clathrates using the quasi‐harmonic approximation, G. K. H. Madsen, Ankita Katre, C Bera, Physica status solidi (a) 213 (3), 802-807 (2015).

2. First principles study of thermal conductivity cross-over in nanostructured zinc-chalcogenides, Ankita Katre, A. Togo, I. Tanaka, G. K. H. Madsen, Journal of Applied Physics 117 (4), 045102 (2015).

3. Modelling the lattice dynamics in SixGe1− x alloys, Ankita Katre, R. Drautz, G. K. H. Madsen, Journal of Physics: Condensed Matter 25 (36), 365403 (2013).

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Current h-Index: 12

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Invited Talks

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1. Invited plenary lecture in International Virtual Conference on Advanced Nanomaterials & Applications (VCAN2020: https://vit.ac.in/VCAN2020/speakers.php), Centre for Nanotechnology Research, VIT India, June, 2020.

2. Invited in Discussion workshop on Machine Learning in Materials Science,  Harish-Chandra Research Institute (HRI), Prayagraj, India, December 2019.

3. Modelling thermal transport in materials and Machine Learning, Ankita Katre, Invited visit in Harish-Chandra Research Institute (HRI), Prayagraj, India, January 2019.

4. Unveiling the role of defects in thermal transport: An ab-initio study using almaBTE code,  Ankita Katre, International conference on thermoelectric materials: From theoretical design to industrial application, Tyndall National Institute, Cork, Ireland, July 2017. 

5. Thermal transport in defective materials: an ab-initio investigation, Ankita Katre, Workshop on Nanoscale Thermal transport-II, Chalmers University of Technology, Gotebörg, Sweden, Oct 2016.

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Conference Proceedings

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1. First principles study of thermal conductivity cross-over in nanostructured Zinc-Chalcogenides, Ankita Katre, Atsushi Togo, Isao Tanaka, Georg K. H. Madsen, Proceedings of MRS Fall Meeting, Boston, U.S.A., 2014.

2. First principles study of thermal conductivity cross-over in nanostructured Zinc-Chalcogenides, Ankita Katre, Atsushi Togo, Isao Tanaka, Georg K. H. Madsen, Proceedings of DPG Spring Meeting, Dresden, Germany, 2014.

3. Modelling phonons in SixGe1-x alloys, Ankita Katre, Ralf Drautz, Georg K. H. Madsen, Proceedings of DPG Spring Meeting, Regensburg, Germany, 2013.

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Oral Presentations and Posters

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1. First principles study of thermal transport in 3D and 2D defective materials Ankita Katre, Post doctoral Day, CEA, Grenoble France. (Talk)

2. Tight Binding model for thermal properties of Si nanostructures, Ankita Katre, Georg K. H. Madsen, Psi-k meeting, San Sebastian, Spain, September, 2015. (Poster)

3. Modelling thermal transport in nanostructured materials, Ankita Katre, Georg K. H. Madsen, Reunion of IPAM Long Program: MSE2013, UCLA, Los Angeles, June, 2015. (Talk)

4. Tight binding model for Silicon, Ankita Katre, AMS Seminar, ICAMS, Bochum, October, 2014. (Talk)

5. Thermal conductivity from Boltzmann Transport Equation, Ankita Katre, ICAMS Retreat, Bochum, September, 2014. (Talk)

6. A DFT based model for thermal conductivity of SixGe1-x alloys, Ankita Katre, Ralf Drautz, Georg K. H. Madsen, IPAM Long Program: Materials for a Sustainable Energy Future, UCLA, Los Angeles, November, 2013. (Poster)

7. Phonons and thermal transport for Group-IV semiconductors: Model development and atomistic simulations, Ankita Katre, Georg K. H. Madsen, Tao Wang, ICAMS2, Bochum, May, 2013. (Poster)

8. Bond Order Potential for Simulation of Thermal Conductivity, Ankita Katre, Ralf Drautz, Georg K. H. Madsen, CAMD Summer School, Denmark Technical University, August, 2012. (Poster)​

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