A first principles study on the stability and electronic and optical properties of 2D SbXY (X = Se/Te and Y = I/Br) Janus layers

A. E. Sudheer, Amrendra Kumar, G. Tejaswini, M. Vallinayagam, M. Posselt, M. Zschornak, C. Kamal and D. Murali

Phys. Chem. Chem. Phys., 2024, 26, 29371
DOI: 10.1039/D4CP04077E

Design of novel SnIX (X = Br/Cl) Janus layers: electronic, optical, and photocatalytic properties, as well as defect and strain engineering

Anjana E. Sudheer, Golla Tejaswini, Matthias Posselt and D. Murali

J. Mater. Chem. A, 2025, 13, 34873
DOI: 10.1039/D5TA04079E

Two-dimensional Janus BeSeCl as a potential anode material for sodium- and potassium-ion batteries

Nidhi Verma and Ashok Kumar

J. Mater. Chem. A, 2025, 13, 28559
DOI: 10.1039/D5TA04648C

First-principles calculations of electronic structure and optical and elastic properties of the novel ABX3-type LaWN3perovskite structure

Xing Liu, Jia Fu and Guangming Chen

RSC Adv., 2020, 10, 17317
DOI: 10.1039/C9RA10735E

Enhancement of breakdown strength in relaxor ferroelectric Ba(Zr0.3Ti0.7)O3 thin film via manipulating growth oxygen pressure

Yiqun Liu, Haojie Han, Hao Pan, Shun Lan, Yuanhua Lin and Jing Ma

Journal of Alloys and Compounds, 2023, 937, 168452
DOI: 10.1016/j.jallcom.2022.168452

Hydrogen incorporation and formation of F-centers in wide-band-gap acceptor-doped ABO3 perovskites under reducing conditions

L.P. Putilov and V.I. Tsidilkovski

International Journal of Hydrogen Energy, 2024, 71, 88
DOI: 10.1016/j.ijhydene.2024.05.196

Molecular dynamics study on the thermal conductivity of BaZrO3: effect of out-of-plane thickness and oxygen vacancy concentration

Lin Yi, Jiaxin Tan, Min Zhang and Suyuan Bai

Physica B: Condensed Matter, 2025, 717, 417694
DOI: 10.1016/j.physb.2025.417694

Exploring the synergy of B-site doping and A-site deficiency in optimising (Ba0.9La0.1)1-zFe1-yMnyO3-δ as symmetric electrode for solid oxide fuel cells

V. Prabhahari, N. Raja and K. Suresh Babu

Surfaces and Interfaces, 2025, 73, 107585
DOI: 10.1016/j.surfin.2025.107585

Unravelling the La dopant induced physicochemical changes and the electrical behaviour on BaFeO3 under oxidising and reducing atmospheres

V Prabhahari, N Raja, S Iniyan and Suresh Babu K

Phys. Scr., 2024, 99, 065406
DOI: 10.1088/1402-4896/ad4314

A review on experimental and theoretical studies of perovskite barium zirconate proton conductors

M. Khalid Hossain, Manik C. Biswas, Rajesh K. Chanda, Mirza H. K. Rubel, M. Ishak Khan and K. Hashizume

emergent mater., 2021, 4, 999
DOI: 10.1007/s42247-021-00230-5

Y doping of BaZrO3 may lead to optimum conditions for proton conduction at operating temperature of solid oxide fuel cells: a first principles study

N Raja, D Murali, S V M Satyanarayana and M Posselt

Mater. Res. Express, 2023, 10, 065504
DOI: 10.1088/2053-1591/acd98e

Envisaging the quantum capacitance in modified monolayer silicon carbide

Yahaya Saadu Itas, Amnah Mohammed Alsuhaibani, Moamen S. Refat and Mazen R. Alrahili

Appl. Phys. A, 2024, 130
DOI: 10.1007/s00339-024-07856-2

Band gap and optical property modulation under pressure in vacancy-ordered double perovskite Cs2SeCl6

Nasrin Afroz Nipa, Al Mojahid Afridi and Mohammad Abdur Rashid

Computational and Theoretical Chemistry, 2024, 1235, 114572
DOI: 10.1016/j.comptc.2024.114572

Technological Challenges and Advancement in Proton Conductors: A Review

D. Vignesh and Ela Rout

Energy Fuels, 2023, 37, 3428
DOI: 10.1021/acs.energyfuels.2c03926

Influence of copper substitution on the electronic structure and magnetic properties of SnO2 quantum dots: An experimental and DFT insights

Manikandan Dhamodaran, Raja N, Srilatha Y, Umadevi Prasanna, Vijaya Kumar Kambila, Akila Prabhudessai and Ramesh Karuppannan

Next Materials, 2026, 11, 101845
DOI: 10.1016/j.nxmate.2026.101845

Structural phase coexistence enhances the energy storage density of (Bi0.5Na0.5)0.8Ba0.2Ti1-ySnyO3 lead-free ceramics

G.C. Ancy, P.M. Priya Dharsini, N. Raja and B. Sundarakannan

Physica B: Condensed Matter, 2024, 683, 415919
DOI: 10.1016/j.physb.2024.415919

Tuning bandgap and controlling oxygen vacancy in BiFeO3 via Ba(Fe1/2Nb1/2)O3 substitution for enhanced bulk ferroelectric photovoltaic response in Al/BFO–BFN/Ag solar cell

L. Venkidu, N. Raja, Vasundharadevi Venkidu and B. Sundarakannan

Journal of Applied Physics, 2024, 136
DOI: 10.1063/5.0219513

Structural, electronic, and magnetic correlations governing multiferroic and magnetoelectric response in charge-compensated La-Nd co-substituted BiFeO3 with DFT insights

Vasundharadevi Ganesan, L. Venkidu, N. Raja, V. Prabhahari, Sureshbabu K, D.E. Jain Ruth, S. Silambarasan, Andrews Nirmala Grace and B. Sundarakannan

Ceramics International, 2026, 52, 12810
DOI: 10.1016/j.ceramint.2026.01.423

Probing the local atomic structure and magnetism in Iron and manganese co-doped indium oxide Nanocubes using XAS and DFT

Manikandan Dhamodaran, Rahul Kumar Yadav, N. Raja, Ramesh Karuppannan and Rajeev Gupta

Journal of Magnetism and Magnetic Materials, 2026, 641, 173814
DOI: 10.1016/j.jmmm.2026.173814