126
Views
0
CrossRef citations to date
0
Altmetric
Part B: Condensed Matter Physics

Magnetic properties of transition metal ion-doped AgCuS: an ab-initio calculation

, &
Pages 87-99 | Received 09 May 2022, Accepted 29 Aug 2022, Published online: 24 Sep 2022

References

  • S.D. Sarma, Spintronics A new class of device based on the quantum of electron spin, rather than on charge, may yield the next generation of microelectronics. Am. Sci 89 (2001), pp. 516–523.
  • Y. Tian, S.R. Bakaul and T. Wu, Oxide nanowires for spintronics: materials and devices. Nanoscale. 4 (2012), pp. 1529–1540.
  • S.A. Wolf, D.D. Awschalom, R.A. Buhrman, J.M. Daughton, S.V. Molnár, M.L. Roukes, A.Y. Chtchelkanova and D.M. Treger, Spintronics: A spin-based electronics vision for the future. Science 294 (2001), pp. 1488–1495.
  • T. Dietl, A ten-year perspective on dilute magnetic semiconductors and oxides. Nat. Mater 9 (2010), pp. 965–974.
  • H. Ohno, A. Shen, F. Matsukura, A. Oiwa, A. Endo, S. Katsumoto and Y. Iye, (Ga,Mn)As: A new diluted magnetic semiconductor based on GaAs. Appl. Phys. Lett 69 (1996), pp. 363–365.
  • T. Dietl, H. Ohno, F. Matsukura, J. Cibert and D. Ferrand, Zener model description of ferromagnetism in zinc-blende magnetic semiconductors. Science 287 (2000), pp. 1019–1022.
  • T. Dietl, Ferromagnetic semiconductors. Semicond. Sci. Technol. 17 (2002), pp. 377–392.
  • A. Sundaresan, R. Bhargavi, N. Rangarajan, U. Siddesh and C.N.R. Rao, Ferromagnetism as a universal feature of nanoparticles of the otherwise nonmagnetic oxides. Phys. Rev. B 74 (2006), pp. 161306.
  • H. Luitel, S. Roy, M. Chakrabarti, P. Chettri, A. Tiwari, V. Naik and D. Sanyal, Room-temperature ferromagnetism in boron-doped oxides: a combined first-principle and experimental study. Phil. Mag. Lett 100 (2020), pp. 141–153.
  • S. Roy, H. Luitel and D. Sanyal, Origin of ferromagnetism in Cu doped rutile TiO2 – An ab-initio approach. Comp. Cond. Matter 13 (2017), pp. 127–130.
  • H. Luitel and D. Sanyal, Ab initio calculation of magnetic properties in B, Al, C, Si, N, P and As-doped rutile TiO2. Int. J. Mod. Phys. B 31 (2017), pp. 1750227.
  • N. Kumar, D. Sanyal and A. Sundaresan, Defect induced ferromagnetism in MgO nanoparticles studied by optical and positron annihilation spectroscopy. Chem. Phys. Lett 477 (2009), pp. 360–364.
  • S. Roy, H. Luitel and D. Sanyal, Magnetic properties of transition metal doped SnO2: A detailed theoretical study. Comp. Cond. Matter 21 (2019), pp. e00393.
  • S. Sil, H. Luitel, J. Dhar, M. Chakrabarti, P.P. Ray, B. Bandyopadhyay and D. Sanyal, Defect induced room temperature ferromagnetism in methylammonium lead iodide perovskite. Phys. Lett. A 384 (2020), pp. 126278.
  • S. Moshat, H. Luitel and D. Sanyal, Half-metallic ferromagnetism in molybdenum doped methylammonium lead halides (MAPbX3, X = Cl, Br, I) system: first-principles study. J. Mag. Mag. Mater 519 (2021), pp. 167463.
  • H. Luitel, S. Moshat and D. Sanyal, Ferromagnetic ordering in cobalt doped methylammonium lead bromide: An ab-initio study. Comp. Cond. Matter 22 (2020), pp. e00444.
  • S. Moshat and D. Sanyal, Ab-initio studies of electronic and magnetic properties of titanium doped methylammonium lead halides. Comp. Cond. Matter 28 (2021), pp. e00570.
  • B. Bandyopadhyay, H. Luitel, S. Sil, J. Dhar, M. Chakrabarti, P. Nath, P.P. Ray and D. Sanyal, NMR study of defect-induced magnetism in methylammonium lead iodide perovskite. Phys. Rev. B 101 (2020), pp. 094417.
  • C.L. Baker, F.J. Lincoln and A.W.S. Johnson, A Low-temperature structural phase transformation in CuAgS. Acta Crystallogr., Sect. B: Struct. Sci 47 (1991), pp. 891–899.
  • S.N. Guin, J. Pan, A. Bhowmik, D. Sanyal, U.V. Waghmare and K. Biswas, Temperature dependent reversible p-n-p type conduction switching with colossal change in thermopower of semiconducting AgCuS. J. Am. Chem. Soc 136 (2014), pp. 12712–12720.
  • S.N. Guin, D. Sanyal and K. Biswas, The effect of order-disorder phase transitions and band gap evolution on the thermoelectric properties of AgCuS nanocrystals. Chem. Sci 7 (2016), pp. 534–543.
  • S. Moshat, S. Ghosh and D. Sanyal, First-principles study of magnetic properties of the cobalt doped silver copper sulfide. Comp. Cond. Matter 31 (2022), pp. e00680.
  • G. Kresse and J. Hafner, Ab.initio molecular dynamics for liquid metals. Phys. Rev. B 47 (1993), pp. 558–561.
  • G. Kresse and J. Hafner, Ab initio molecular-dynamics simulation of the liquid-metal-amorphous-semiconductor transition in germanium. Phys. Rev. B 49 (1994), pp. 14251–14269.
  • G. Kresse and J. Furthmüller, Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set. Comp. Mater. Sci 6 (1996), pp. 15–50.
  • G. Kresse and J. Furthmüller, Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys. Rev. B 54 (1996), pp. 11169–11186.
  • D.M. Trots, A. Senyshyn, D.A. Mikhailova, M. Knapp, C. Baehtz, M. Hoelzel and H. Fuess, High-temperature thermal expansion and structural behaviour of stromeyerite, AgCuS. J. Phys.: Condens. Matter 19 (2007), pp. 136204.
  • W. Kohn and L.J. Sham, Self-Consistent equations including exchange and correlation effects. Phys. Rev 140 (1965), pp. A1133–A1138.
  • J.P. Perdew, K. Burke and M. Ernzerhof, Generalized gradient approximation made simple. Phys. Rev. Lett 77 (1996), pp. 3865–3868.
  • H.J. Monkhorst and J.D. Pack, Special points for brillouin-zone integrations. Phys. Rev. B 13 (1976), pp. 5188–5192.
  • Y.F. Zhao, C. Li, S. Lu, Y.Y. Gong, L.Y. Niu and X.J. Liu, Modulating TiO2 photocatalyst by Al doping: density functional theory approach. Chem. Phys. Lett 654 (2016), pp. 13–17.
  • Y.F. Zhao, C. Li, J.Y. Hu, Y.Y. Gong, L.Y. Niu and X.J. Liu, Ta and N modulated electronic, optical and photocatalytic properties of TiO2. Phys. Lett. A 380 (2016), pp. 910–916.
  • S. Lu, C. Li, Y.F. Zhao, Y.Y. Gong, L.Y. Niu, X.J. Liu and T. Wang, Tunable magnetism of 3d transition metal doped BiFeO3. J. Mag. Mag. Mater 439 (2017), pp. 57–66.
  • A.D. Becke and K.E. Edgecombe, A simple measure of electron localization in atomic and molecular systems. J. Chem. Phys 92 (1990), pp. 5397–5403.
  • G.N. Darriba, M. Renteria, H.M. Petrilli and L.V.C. Assali, Site localization of Cd impurities in sapphire. Phys. Rev. B 86 (2012), pp. 075203.
  • L.V.C. Assali, W.V.M. Machado and J.F. Justo, Structural and electronic properties of 3d transition metal impurities in silicon carbide. Phys. Rev. B 69 (2004), pp. 155212.
  • C.G.V. de Walle and J. Neugebauer, First-principles calculations for defects and impurities: applications to III- nitrides. J. Appl. Phys 95 (2004), pp. 3851–3879.
  • R.F.W. Bader, A quantum theory of molecular structure and Its applications. Chem. Rev 91 (1991), pp. 893–928.

Reprints and Corporate Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

To request a reprint or corporate permissions for this article, please click on the relevant link below:

Academic Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

Obtain permissions instantly via Rightslink by clicking on the button below:

If you are unable to obtain permissions via Rightslink, please complete and submit this Permissions form. For more information, please visit our Permissions help page.