PUBLICATIONS

2025

49."Exploring the role of disorder in Griffith-like magnetic phase transition in Co$_2$TiSi$_{0.5}$Al$_{0.5}$ Heusler alloy for magnetocaloric and spintronic applications",
Priyanka Yadav, Brajesh K. Mani and Rajendra S. Dhaka,
Journal of Magnetism and Magnetic Materials (accepted);

48."Emergence of half-metallic ferromagnetism and valley polarization in transition metal substituted WSTe monolayer",
Shivani Kumawat, Chandan Kumar Vishwakarma, Mohd Zeeshan, Sunil Kumar and B K Mani,
Physical Review Materials (accepted);

47."In silico design and experimental validation of a high-entropy perovskite oxide for SOFC cathodes",
Jyotsana Kala, Vicky Dhongde, Subhrajyoti Ghosh, Madhulika Gupta, Suddhasatwa Basu, Brajesh K Mani, Mohammad Ali Haider,
Journal of Materials Chemistry A (accepted);

46."Experimental and theoretical investigation of strongly correlated antiferromagnet NdBiTe",
Prabuddha Kant Mishra, Shivani Kumawat, Soumyakanta Panda, Niharika Mohapatra, B K Mani and Ashok Kumar Ganguli,
J. Phys.: Condens. Matter 37 185601 (2025);

2024

45."Perturbed Relativistic Coupled-Cluster Calculations of the Properties of",
B K Mani, Palki, Suraj Pandey and D. Angom,
Advances in Atomic Molecular Collisions, Springer Nature Singapore (2024);

44."Ultralow lattice thermal conductivity in K2AuBi and its thermoelectric properties",
Mohd Zeeshan, Indranil Mal, Shivani Kumawat, Chandan Kumar Vishwakarma and B. K. Mani,
J. Appl. Phys. 136, 155001 (2024);

43."Fock-space relativistic coupled-cluster calculations of clock-transition properties in Pb2+",
Palki Gakkhar, Ravi Kumar, D. Angom, and B. K. Mani,
Phys. Rev. A 110, 013119 (2024);

42."Hollow TiO2@Fe2O3 nanofiber additives using template based approach for capture-conversion of polysulfides in Lithium-sulfur batteries",
Aashish Joshi, Jyotsana Kala, Brajesh Kumar Mani, Amit Gupta, Rajiv K. Srivastava, Bhanu Nandan,
Applied Surface Science 669, 160559 (2024);

41."Spectroscopy of the 5s5p 3P0 → 5s5d 3D1 transition of strontium using laser cooled atoms",
Kushal Patel, Palki Gakkhar, Korak Biswas, S. Sagar Maurya, Pranab Dutta, Vishal Lal, B. K. Mani, and Umakant D. Rapol,
J. Phys. B: At. Mol. Opt. Phys (Accepted);

40."Emergence of half-metallic ferromagnetism in transition metal substituted Na0.5Bi0.5TiO0.5",
Chandan Kumar Vishwakarma and B. K. Mani,
Phys. Rev. Materials 8, 024410 (2024);

39."Low Lattice Thermal Conductivity-Driven Promising Thermoelectric Figure of Merit in NaSrSb and NaBaSb Zintl Phases",
Chandan Kumar Vishwakarma, Mohd Zeeshan and B. K. Mani,
J. Phys. Chem. C, 128, 2311 (2024);

2023

38."First-principles study of disordered half-Heusler alloys X Fe0.5 Ni0.5 Sn (X = Nb, Ta) as thermoelectric prospects",
Mohd Zeeshan, Chandan Kumar Vishwakarma, and B. K. Mani,
arXiv: (under review);

37."Anomalous ferromagnetism and magneto-optic Kerr effect in rare-earth substituted Na0.5Bi0.5TiO3",
Chandan Kumar Vishwakarma and B. K. Mani,
J. Appl. Phys. 133, 225703 (2023);

36."Controlling Surface Cation Segregation in a Double Perovskite for Oxygen Reduction, Evolution, and Transport in Energy Storage Devices",
Jyotsana Kala, Uzma Anjum, B. K. Mani and M. Ali Haider,
Phys. Chem. Chem. Phys. 25, 22022 (2023);

35."First-principles theoretical analysis of magnetically tunable topological semimetallic states in antiferromagnetic DyPdBi",
Anupam Bhattacharya, Vishal Bhardwaj, Meha Bhogra, B. K. Mani, Umesh V. Waghmare, and Ratnamala Chatterjee,
Phys. Rev. B. 107, 075144 (2023);

2022

34."Fock-space perturbed relativistic coupled-cluster theory for electric dipole polarizability of one-valence atomic systems: Application to Al and In",
Ravi Kumar, D. Angom, and B. K. Mani,
Phys. Rev. A. 106, 032801 (2022);

33."Low lattice thermal conductivity in Zintl phases Na2AuBi and Na2AuSb: An ab initio study",
Mohd Zeeshan, Chandan Kumar Vishwakarma, and B. K. Mani,
Phys. Rev. Mat. 6, 085404 (2022);

32."Experimental and first-principles studies on superconductivity in noncentrosymmetric La3Se4",
Moumita Naskar, Soumen Ash, Debendra Prasad Panda, Chandan Kumar Vishwakarma, Brajesh Kumar Mani, Sundaresan, and Ashok Kumar Ganguli,
Phys. Rev. B. 105, 014513 (2022);

2021

31."Relativistic coupled-cluster calculation of the electric dipole polarizability and correlation energy of Cn, Nh+, and Og: Correlation effects from lighter to superheavy elements",
Ravi Kumar, Siddhartha Chattopadhyay, D. Angom, and B K Mani,
Phys. Rev. A 103, 062803 (2021);

30."Strain-tunable triple point Fermions in diamagnetic rare-earth half-Heusler alloys",
Anupam Bhattacharya , Vishal Bhardwaj, Brajesh K Mani, Jayanta K Dutt, and Ratnamala Chatterjee,
Sci. Rep. 11, 12029 (2021) ;

29."Strain driven emergence of topological non-triviality in YPdBi thin films",
Vishal Bhardwaj, Anupam Bhattacharya, Shivangi Srivastava, Vladimir V. Khovaylo, Jhuma Sannigrahi, Niladri Banerjee, Brajesh K. Mani, and Ratnamala Chatterjee,
Sci. Rep. 11, 7535 (2021);

28."Fock-space relativistic coupled-cluster calculation of a hyperfine-induced 1S0-3P0 clock transition in Al+",
Ravi Kumar, S. Chattopadhyay, D. Angom, and B. K. Mani,
Phys. Rev. A 103, 022801 (2021);

2020

27."Electric dipole polarizability of group-13 ions using perturbed relativistic coupled-cluster theory: Importance of nonlinear terms",
Ravi Kumar, S. Chattopadhyay, D. Angom, and B. K. Mani,
Phys. Rev. A 101, 012503 (2020);

2017

26."RCCPAC: A parallel relativistic coupled-cluster program for closed-shell and one-valence atoms and ions in FORTRAN",
B. K. Mani, Siddhartha Chattopadhyay, D. Angom,
Comp. Phys. Commu. 213, 136 (2017);

2016

25. "Nanoscale properties of PbZrO3 nanowires: phase competition for enhanced energy conversion and storage",
R. Herchig, B. K. Mani, S. Lisenkov, and I. Ponomareva,
Comput. Mater. Sci. 117, 468 (2016);

24. "Emergence of ferroelectricity in antiferroelectric nanostructures",
B. K. Mani, R. Herchig, E. Glazkova, S. Lisenkov, and I. Ponomareva
Nanotechnology 27, 195705 (2016);

23. "Highly tunable piezocaloric effect in antiferroelectric PbZrO3",
S. Lisenkov, B. K. Mani, J. Cuozzo and I. Ponomareva
Phys. Rev. B, 93, 064108 (2016);

22. "Scaling law for electrocaloric temperature change in antiferroelectrics",
S. Lisenkov, B.K. Mani, E. Glazkova, C.W. Miller and I. Ponomareva,
Sci. Rep. 6, 19590 (2016);

21. "Prediction of electromagnons in antiferromagnetic ferroelectrics from first-principles: The case of BiFeO3",
C.-M. Chang, B. K. Mani, S. Lisenkov, and I. Ponomareva,
Ferroelectrics 494 (2016);

07. "Electric dipole polarizabilities of alkali metal ions from perturbed relativistic coupled-cluster theory,
S. Chattopadhyay, B. K. Mani, and D. Angom,
Phys. Rev. A 87, 042520 (2013);

2012

06. "Perturbed coupled-cluster theory to calculate dipole polarizabilities of closed-shell systems: Application to Ar, Kr, Xe, and Rn,
S. Chattopadhyay, B. K. Mani, and D. Angom,
Phys. Rev. A 86, 062508 (2012);

05. "Electric dipole polarizability from perturbed relativistic coupled-cluster theory: Application to neon,
S. Chattopadhyay, B. K. Mani, and D. Angom,
Phys. Rev. A 86, 022522 (2012);

2011

04. "Fock-space relativistic coupled-cluster calculations of two-valence atoms,
B. K. Mani and D. Angom,
Phys. Rev. A 83, 012501 (2011);

2010

03. "Atomic properties calculated by relativistic coupled-cluster theory without truncation: Hyperfine constants of Mg+, Ca+, Sr+, and Ba+,
B. K. Mani and D. Angom,
Phys. Rev. A 81, 042514 (2010);

2009

02. "Relativistic coupled-cluster calculations of 20Ne, 40Ar, 84Kr, and 129Xe: Correlation energies and dipole polarizabilities,
B. K. Mani, K. V. P. Latha, and D. Angom,
Phys. Rev. A 80, 062505 (2009);

2008

01. "A Computer-Algebraic Approach to the Derivation of FeynmanGoldstone Perturbation Expansions for Open-Shell Atoms and Molecules,
S. Fritzsche, Brajesh K. Mani, and D. Angom,
Adv. Quan. Chem. 53, 177 (2008).