PKD Research Group - Publications

Peer-reviewed publications:

Mondal, S.K., Das, P.K.*, Mandal, N., Superionic states of P bar 3 brucite [Mg(OH)2] by enhanced proton mobility in high p-T regimes. (Review submitted to Physical Review B)
K. Anjitha., Das, P.K.*, Mandal, N. (2025) Effects of H2O on structural transitions, thermoelastic and electronic properties of Mg2SiO4-olivine phases: Implications for deep-Earth seismic discontinuities, J. Appl. Phys., 138, 115901.
Geng, N., Hilleke, K.P., Belli, F., Das, P.K., Zurek, E., (2024) Superconductivity in CH4 and BH4–Containing Compounds Derived from the High-Pressure Super-hydrides. Materials Today Physics 44, 101443.
Das, P.K.*, Mondal, S.K., Mandal, N., Arya, A., (2023) p-T-dependent structural transformations of Zn-monochalcogenides to switch their semiconductor–metal transition: a DFT study. Appl. Phys. A 129, 497. DOI:10.1007/s00339-023-06777-w
Das, P. K.*, Mondal, S. K., Mandal, N., (2021) First principles prediction of exceptional mechanical and electronic behaviour of Titanite (CaTiSiO5). Materialia 15, 100964. DOI:10.1016/j.mtla.2020.100964
Das P. K*., Mohn C. E., Brodholt J. P., Trønnes R. G., (2020) High pressure silica phase transitions: implications for deep mantle dynamics and silica crystallization in the proto-core. American Mineralogist. DOI: 10.2138/am-2020-7299
Mondal S. K., Das, P. K.*, Mandal, N., Arya, A., (2020) A novel approach to quantify the structural distortions of U/Th snub-disphenoids and their role in zircon to reidite type phase transitions of uranothorite, arXiv: 1907.05115. Journal of Physics: Condensed matter. DOI:10.1088/1361- 648X/ab60e4
Das, P. K.*, Mandal, N., Arya, A., (2017) Effects of cation ordering on the elastic and electronic properties of Mg-Fe silicate phases at high pressures, J. Appl. Phys.122, 225107. DOI: 10.1063/1.5001884
Das, P. K.*, Mandal, N., Arya, A., (2017) Effects of Fe substitution on B3-B1 phase transition and structural, vibrational, and electronic properties of ZnS from DFT calculations, J. Appl. Phys. 121, 08510. DOI: 10.1063/1.4976813
Das, P. K., Chowdhury, A., Mandal, N., Arya, A.* (2016) First-principles characterisation of the pressure-dependent elastic anisotropy of SnO2 polymorphs, Phil. Mag. 96:18, 1861. DOI:10.1080/14786435.2016.1177228

For Full list of Publication and Confere: ‪Dr. Pratik Kr Das‬ - ‪Google Scholar‬

Conference Abstracts and Oral Presentations:

K Anjitha, Das P.K.* (2026, May). “Adsorption of Helium and Argon on the (001) Surface of Periclase: A First-Principles Study”, EGU Conference 2026, Abstract ID:s EGU 26-4988.
K Anjitha, Das P.K.* (2025, July). “Helium adsorption on the (001) plane of MgO: A possible candidate in the lower mantle to contain noble gases”, Goldschmidt conference 2025, Abstract ID: 25893, Prague, Czech Republic.
Das P.K.*, Karangara A (2024 April). “First principle investigations on the water budget in olivine phases: Implications towards the behavior of hydrous mantle”. EGU Conference 2024, Abstract ID:s EGU24-7388.
Karangara A and Das P.K.* (2024 April). “High pressure phase of Magnesiowustite: Implications to the mineralogy of super-Earths”. EGU Conference 2024, Abstract ID: EGU24-8194.
Karangara A and Das P.K.*, GSW2024, National Conference on Geosciences for Sustainable World, (Organised by IIT-BHU), International e-Conferences in Physics & Materials Science – 2020, (Organised by St. Joseph's College & Darjeeling College, Darjeeling, India.), India, 2020.
VASP-Aiida Workshop, (Organised by Uninett Sigma2 and University of Oslo), University of Oslo, Oslo, Norway (2019).
15Th USPEX Workshop, Workshop on crystal structure prediction with USPEX code, (Organised by Skolkovo Insititute of Science and Technology, Moscow), Moscow, Russia (2018).
National Workshop on Modern Geological and Geophysical Methods and their Applications, (organized by IGU & Jadavpur University), Jadavpur University (2013)
Kathmandu summer school on ab-initio simulations of solid, (organized by Tribhuvan University, Kathmandu, Nepal and ICTP, Trieste, Italy), Tribhuvan University, Kathmandu (2013).

Book Chapters:

Pratik Kumar Das and Anjitha K., "p-T dependent behavior of H bearing Olivine and Wadsleyite: Implication towards hydrous mantle" in the book "Geosciences for Sustainable World" by Springer Nature, 2025.

Invited Talks:

Silica phase transition under DEEP Earth conditions, CEED Christmas Symposium, Norway, 2019.
Minerals behaviour under extreme conditions: A DFT approach, IC-RAPMS-2020, St. Joseph's College, Darjeeling, India, 2020.
Minerals Physics: A Tool to explain Geophysical observation, Cotton University, Assam, India, 2022.

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