Computational Materials Science Group (CMSG)

Vellore Institute of Technology (VIT), Chennai, India

Journals

(J43) Panoramic analysis of 2D dirubidium telluride monolayer benchmarking the DFT approach, Scientific Report, G. Sneha, R. D. Eithiraj*, Vol. 15, 4650, 2025.

(J42) Machine learning model used to predict DFT-computed thermoelectric parameters of chalcogenide halides CuHgSCl and CuHgSI, Materials Today Communications, M. Hariharan and R. D. Eithiraj*, Vol. 43, 111705, 2025.

(J41) X-ray absorption near edge structure of bulk and two-dimensional Na₂Po: A testbed for scientific research, Solid State Communications, M. J. Emmanuel Allan, M. Hariharan, S. Chellaiya Thomas Rueshwin, G. Sneha, A. Vijay, G. Thamizharasan, R. J. Gadha, Aryan Vats, M. Swetha, Pandit Aditya Rajnikant, R. D. Eithiraj*, Vol. 398, 115861, 2025.

(J40) Computational Screening of 2D Cs₂O for photocatalysis and thermoelectric properties, Physica Scripta, S. Chellaiya Thomas Rueshwin and R. D. Eithiraj*, Vol. 199, 112547, 2025.

(J39) Structural, electronic, vibration, optical and thermoelectric properties of 1T-Na₂O monolayer via MD and DFT study, Physica Scripta, S. Chellaiya Thomas Rueshwin and R. D. Eithiraj*, Vol. 100(1), 015941, 2025.

(J38) Unveiling the recently synthesized noncentrosymmetric layered ASb₃X₂O₁₂ (A=K, Rb, Cs, Tl; X=Se, Te) via first principles calculations, Journal of Physics and Chemistry of Solids, M. Hariharan, R. D. Eithiraj*, Vol. 196, 112388, 2025.

(J37) In-Si-O thin-film transistors with atomic layer deposition-grown Al₂O₃ gate insulator, Journal of Materials Science: Materials in Electronics, S. Arulkumar, S. Parthiban, R. D. Eithiraj, Vol. 35(32), 2063, 2024.

(J36) Comprehensive study on structural, electronic, optical, elastic, and transport properties of natural mercury sulphohalides via DFT computation, M. Hariharan, R. D. Eithiraj*, Scientific Reports, Vol. 14, 18593, 2024.

(J35) Exploration of free energy surface of the Au10 nanocluster at finite temperature, Francisco Eduardo Rojas-González, César Castillo-Quevedo, Peter Ludwig Rodríguez-Kessler, José Oscar Carlos Jimenez-Halla, Alejandro Vásquez-Espinal, R. D. Eithiraj, Manuel Cortez-Valadez, José Luis Cabellos, Molecules, Vol. 29 (14), 3374, 2024.

(J34) First-principles calculation for structural, electronic, optical and thermoelectric properties of Li₃TrAs₂ (Tr = Al, Ga), A.Vijay, R. D. Eithiraj*, Optik, Vol. 311, 171926, 2024.

(J33) Combined DFT and MD simulation approach for the investigation of intrinsic material properties of T-phase Rb2Se monolayer, G. Sneha, R. D. Eithiraj*, Journal of Physics and Chemistry Solids, Vol. 190, 112020, 2024.

(J32) Investigations on the electronic, optical, thermoelectric and thermodynamic properties of quaternary coinage metal HgSeBr: A DFT study, M. Hariharan, R. D. Eithiraj*, Physica Scripta, Vol. 99 (3), 035937, 2024.

(J31) Structural, electronic, magnetic, and thermoelectric properties of full-Heusler alloys A2CoS (A=Cu,Zn) for spintronic application via conceptual DFT study, M. Hariharan, A. Vijay, J. L. Cabellos, N. Algethami, S. Parthiban, R. D. Eithiraj*, Journal of Physics and Chemistry Solids, Vol. 187, 111858, 2024.

(J30) An investigation of the 2D Rb2O monolayer intrinsic properties form a theoretical perspective using DFT, S. Chellaiya Thomas Rueshwin, R. D. Eithiraj*, Journal of Physics and Chemistry Solids, Vol. 187, 111855, 2024.

(J29) Structural, electronic, magnetic, and thermoelectric properties of newly predicated Fe2CoS and Ni2CoS alloys for spintronics applications: A DFT study, M. Hariharan, R. D. Eithiraj*, Journal of Magnetism and Magnetic Materials, Vol. 589, 171553, 2024.

(J28) Electronic, optical and sodium K edge XANES in disodium helide: A DFT study, R. D. Eithiraj, Scientific Report, Vol. 13, 16978, 2023.

(J27) Investigations on the thermoelectric and thermodynamic properties of quaternary coinage metal HgSBr, M. Hariharan, R. D. Eithiraj*, Heliyon, Vol. 9, e19438, 2023.

(J26) Structural, electronic, optical, and thermoelectric properties of 2D honeycomb like of 1T-Rb2S monolayer: A DFT study, G. Sneha, S. Chellaiya Thomas Rueshwin and R. D. Eithiraj*, Journal of Physics and Chemistry of Solids, Vol. 181, 111560, 2023.

(J25) Exploring bonding nature, electronic, optical and thermoelectric properties of ternary compound Na2ZnCl4 via first-principles calculations, A. Vijay , R. D. Eithiraj*, Chinese Journal of Physics, Vol. 84, 189-197, 2023.

(J24) Exploring chemical bonding nature, weak excition effect, electronic, optical and thermoelectric properties of NaReN2 via DFT computations, A. Vijay, M. Hariharan, J. L. Cabellos, R. D. Eithiraj*, Chemical Physics, Vol. 571, 111942, 2023.

(J23) Exploring point defects in Rb2O via first-principles calculations, V. V. P. Saleel, R. D. Eithiraj*, Engineered Science, Vol. 24, 925, 2023.

(J22) Structural, electronic, optical, and thermoelectric properties of Li2ZnCl4 based on density functional theory computations, A. Vijay, R. D. Eithiraj*, Journal of Physics and Chemistry of Solids, Vol. 171, 111037, 2022.

(J21) Wannier-Mott excitons in alkali metal-based nitridorhenate: A DFT study, A. Vijay, M. Hariharan, G. Sneha, R. D. Eithiraj*, Materials Today Communications, Vol. 33, 104952, 2022.

(J20) Study of potential games using Ising interaction, U. Tejasvi, R. D. Eithiraj, S. Balakrishnan, International Journal of Quantum Information, Vol. 20, 2150034, 2022.

(J19) First-principle study of structural and electronic properties of V2Se, A. Vijay, G. Thamizharasan, R. D. Eithiraj*, Materials Today Communications, Vol. 8, 102523, 2021.

(J18) Computational and Experimental Study on Electronic Band Structure of Bismuth Ferrite: A Promising Visible Light Photocatalyst, G. Thamizharasan, R. D. Eithiraj, E. Enhtuwshin, S. J. Kim, N. K. Sahu, A. Kumar Nayak, H. Han, Ceramist, 23(4), 350-357, 2020.

(J17) Vacancy formation energy in Disodium Oxide at 0K, V. V. P. Saleel, R. D. Eithiraj*, International Journal of Nanoelectronics and Materials, Vol. 13 (4), 653-658, 2020.

(J16) Spin reorientation transition in nanoscale multiferroic PrFeO3 and its band structure calculation, S. Titus Samuel, G. Sathishkumar, M. Dhivya, R. D. Eithiraj, I. B. Shameem Banu, Journal of Alloys and Compounds, Vol. 817, 152747, 2020.

(J15) Band structure calculation and rietveld refinement of nanoscale GdFeO3 with affirmation of Jahn Teller’ss distortion on electric and magnetic properties, S. Titus Samuel, G. Sathishkumar, M. Dhivya, R. D. Eithiraj, I. B. Shameem Banu, Journal of Alloys and Compounds, Vol. 783, 393-398, 2019.

(J14) Enhancement of the magneto-optical effects by Bismuth in Heusler compound: A First-Principle Study, R. D. Eithiraj*, K. R. Geethalakshmi, Physica Status Solidi (c) - Current Topics in Solid State Physics, Vol. 14, No. 1-2, 1600089, 2017.

(J13) Elastic, electronic, optical and thermal properties of Na2Po: An ab initio study, N. Baki, R. D. Eithiraj*, H. Khachai, T. Seddik, R. Khenata, G. Murtaza, S. Bin Omran, Journal of Electronic Material, Vol. 45, No. 1, 435-443, 2016.

(J12) Origin of chemical contrast in low-energy electron reflectivity of correlated multivalent oxides: the case of ceria, J. I. Flege, B. Kaemena, A. Meyer, J. Falta, S. D. Senanayake, J. T. Sadowski, R. D. Eithiraj, E. E. Krasovskii, Physical Review B, Vol. 88, No.23, 235428, 2013.

(J11) Suitability of Amorphous TiO2 Nanoparticles as a Photoelectrode in Dye Sensitized Solar Cells: A DFT - TDDFT Study, R. D. Eithiraj*, K. R. Geethalakshmi, Chemical Physics Letter, Vol. 585, 138-142, 2013.

(J10) Magnetism induced by nonmagnetic dopant in Li2O, Na2O, K2O and Rb2O: First - principles calculations, R. D. Eithiraj, G. Kalpana, Journal of Materials Science, Vol. 47, No.5, 2316-2321, 2012.

(J9) Half-Metallic Ferromagnetism in I2-VI compounds with non-magnetic dopants, R. D. Eithiraj, G. Kalpana, Solid State Communication, Vol. 151, No. 17, 1169-1174, 2011.

(J8) Half-Metallic Ferromagnetism in (C, Si, Ge, Sn and Pb) - doped I2-VI compounds: An ab initio study, R. D. Eithiraj, G. Kalpana, Journal of Physics and Chemistry of Solids, Vol. 72, No. 4, 227-232, 2011. Appeared in the ScienceDirect TOP25 Hottest Articles.

(J7) Theoretical study of electronic, magnetic and structural properties of Mo and W based group V (N, P, As, Sb and Bi) compounds, G. Jaiganesh, R. D. Eithiraj, G. Kalpana, Computational Material Science, Vol. 49, No. 1, 112-120, 2010.

(J6) First-Principles Study of Electronic Structure and Ground-State Properties of Alkali-Metal Selenides (M2Se) and Tellurides (M2Te) [M: Li, Na, K], R. D. Eithiraj, G. Jaiganesh, G. Kalpana, International Journal of Modern Physics B, Vol. 23, No. 25, 5027-5037, 2009.

(J5) Electronic and Structural Properties of NaZnX (X=P, As, Sb): an Ab initio study, G. Jaiganesh, T. Merita Anto Britto, R. D. Eithiraj and G. Kalpana, Journal of Physics: Condensed Matter, Vol. 20, 085220, 2008.

(J4) Electronic and magnetic structure of zinc blende SrSi,SrGe and BaSi by first principles calculations, G. Jaiganesh, R. D. Eithiraj, M. Yogeswari, R. Umamaheswari and G. Kalpana, Metals Materials and Processes, Vol. 20, No. 3, 183-192, 2008.

(J3) Electronic structure and ground-state properties of alkali-metal oxides - Li2O, Na2O, K2O and Rb2O: A first principles study, R. D. Eithiraj*, G. Jaiganesh, G. Kalpana, Physica B - Condensed Matter, Vol. 396, 124-131, 2007.

(J2) First-principles study of electronic structure and ground state properties of alkali metal sulphides - Li2S, Na2S, K2S and Rb2S, R. D. Eithiraj*, G. Jaiganesh, G. Kalpana and M. Rajagopalan, Physica Status Solidi (b) - Basic Solid State Physics, Vol. 244, No. 4, 1337-1346, 2007.

(J1) Ab initio electronic band structure calculations of half-metallic calcium pnictides, G. Jaiganesh, R. D. Eithiraj, G. Kalpana and M. Rajagopalan, Physica Status Solidi (b) - Basic Solid State Physics, Vol. 244, No.12, 4643-4650, 2007.

Conferences

(C10) Hypothetically predicted Fe₂CoS and Ni₂CoS alloys for spintronics applications: A DFT study, M. Hariharan, R. D. Eithiraj*, AIP Conf. Proc. 3198, 020124, 2025.

(C9) Theoretical prediction of 2D Rb₂O monolayer: A DFT study, S. Chellaiya Thomas Rueshwin, R. D. Eithiraj*, AIP Conf. Proc. 3198, 020150, 2025.

(C8) Intrinsic material properties of two-dimensional Rb₂Se monolayer via DFT simulations, G. Sneha, R. D. Eithiraj*, AIP Conf. Proc. 3198, 020149, 2025.

(C7) Weak excition in alkali metal-based nitridorhenate: A DFT study, M. Hariharan, A. Vijay, R. D. Eithiraj*, AIP Conf. Proc. 2995, 020127, 2024.

(C6) Ab-initio investigation on the low bandgap semiconductor-Sodium rhenium nitride possessing weak exciton, A. Vijay, M. Hariharan, R. D. Eithiraj*, AIP Conf. Proc. 2995, 020100, 2024.

(C5) Vacancy formation energy in K₂O, V. P. Saleel, R. D. Eithiraj*, AIP Conf. Proc. 1942, 110008, 2018.

(C4) Ab-initio calculation for cation vacancy formation energy in anti-fluorite structure, V. P. Saleel, D. Chitra, K. Veluraja, R. D. Eithiraj*, AIP Conf. Proc. 1942, 090006, 2018.

(C3) Physical and mechanical properties of jute fiber and jute fiber reinforced paper bag with tamarind seed gum as a binder - An eco-friendly material, S. Arunavathi, R. D. Eithiraj* and K. Veluraja, AIP Conf. Proc., 1832, 040026, 2017. [Citation 15]

(C2) Electronic structure and ground state properties of Na₂Po: A first-principles study, R. D. Eithiraj*, AIP Conf. Proc., 1665, 090002-3, 2015.

(C1) Magnetism induced by sp dopant in Ionic Insulator (Li₂O): A DFT Study, R. D. Eithiraj*, G. Kalpana, AIP Conf. Proc., No. 1349, 1117-1118, 2011.

Department of Physics
School of Advanced Sciences
Vellore Institute of Technology (VIT)
Chennai - 600 127, India.

Computational Materials Science Group (CMSG)

Vellore Institute of Technology (VIT), Chennai, India

+91-044-3993-1056

eithiraj.rd@vit.ac.in

Department of Physics
School of Advanced Sciences
Vellore Institute of Technology (VIT)
Chennai - 600 127, India.

+91-044-3993-1056

eithiraj.rd@vit.ac.in