Magnetic properties of bimetallic clusters composed of Gd and transition metals

Mukherjee, Prajna; Gupta, Bikash C.; Jena, Puru

doi:10.1063/1.4941826

Title: Magnetic properties of bimetallic clusters composed of Gd and transition metals

Journal Article · Tue Feb 16 00:00:00 EST 2016 · Journal of Applied Physics

DOI:https://doi.org/10.1063/1.4941826· OSTI ID:1469676

Mukherjee, Prajna ^[1]; Gupta, Bikash C. ^[2]; Jena, Puru ^[3]

Visva-Bharati, Santiniketan (India); Bolpur College, West Bengal (India)
Visva-Bharati, Santiniketan (India)
Virginia Commonwealth Univ., Richmond, VA (United States)

Gadolinium, a rare earth metal, is ferromagnetic, while Mn, a transition metal atom, is antiferromagnetic in the bulk phase. Clusters of these elements, however, share some common properties; both exhibit ferrimagnetic behavior and maintain magnetic moments close to their free atomic value. Using density functional theory and generalized gradient approximation for exchange and correlation, we have studied the magnetic properties of bimetallic clusters composed of Gd and Mn to see if they show unusual behavior. The coupling between Gd and Mn spins is found to be antiferromagnetic, while that between Mn atoms is ferromagnetic. Moreover, the bonding between Gd and Mn atoms is stronger than that between the Gd atoms or Mn atoms, thus enabling the possibility of creating more stable magnetic particles. In conclusion, a systematic study of the magnetic and binding properties of clusters composed of Gd atom and other transition metal atoms such as V, Sc, Ti, Cr, Fe, and Co is also carried out to probe the effect of 3d-orbital occupation on magnetic coupling.

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Research Organization:: Virginal Commonwealth Univ., Richmond, VA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division; USDOE

Grant/Contract Number:: FG02-96ER45579; AC02-05CH11231

OSTI ID:: 1469676

Alternate ID(s):: OSTI ID: 1238075

Journal Information:: Journal of Applied Physics, Vol. 119, Issue 7; ISSN 0021-8979

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 4 works

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References (54)

Magnetism and electronic structure of hcp Gd and the Gd(0001) surface Kurz, Ph; Bihlmayer, G.; Blügel, S. Journal of Physics: Condensed Matter, Vol. 14, Issue 25 https://doi.org/10.1088/0953-8984/14/25/305	journal	June 2002
Average magnetization and local magnetic moments of ${Fe}_{N}$ clusters $(N < 230)$ Franco, J. A.; Vega, A.; Aguilera-Granja, F. Physical Review B, Vol. 60, Issue 1 https://doi.org/10.1103/PhysRevB.60.434	journal	July 1999
Magnetic properties of free cobalt clusters Bucher, J. P.; Douglass, D. C.; Bloomfield, L. A. Physical Review Letters, Vol. 66, Issue 23 https://doi.org/10.1103/PhysRevLett.66.3052	journal	June 1991
Electronic structure and magnetism of small V and Cr clusters Lee, Keeyung; Callaway, J. Physical Review B, Vol. 48, Issue 20 https://doi.org/10.1103/PhysRevB.48.15358	journal	November 1993
Electronic structure and magnetic behavior of ${Ni}_{13}$ clusters Reuse, F. A.; Khanna, S. N.; Bernel, S. Physical Review B, Vol. 52, Issue 16 https://doi.org/10.1103/PhysRevB.52.R11650	journal	October 1995
Structure, electronic properties, and magnetic transition in manganese clusters Kabir, Mukul; Mookerjee, Abhijit; Kanhere, D. G. Physical Review B, Vol. 73, Issue 22 https://doi.org/10.1103/PhysRevB.73.224439	journal	June 2006
From molecules to solids with the DMol3 approach Delley, B. The Journal of Chemical Physics, Vol. 113, Issue 18 https://doi.org/10.1063/1.1316015	journal	November 2000
Magnetic studies of free nonferromagnetic clusters Douglass, D. C.; Bucher, J. P.; Bloomfield, L. A. Physical Review B, Vol. 45, Issue 11 https://doi.org/10.1103/PhysRevB.45.6341	journal	March 1992
Magnetic properties of free cobalt and gadolinium clusters Douglass, D. C.; Cox, A. J.; Bucher, J. P. Physical Review B, Vol. 47, Issue 19 https://doi.org/10.1103/PhysRevB.47.12874	journal	May 1993
Electronic structure and magnetism of ${Rh}_{n}$ $(n = 2 - 13)$ clusters Reddy, B. V.; Nayak, S. K.; Khanna, S. N. Physical Review B, Vol. 59, Issue 7 https://doi.org/10.1103/PhysRevB.59.5214	journal	February 1999
An all‐electron numerical method for solving the local density functional for polyatomic molecules Delley, B. The Journal of Chemical Physics, Vol. 92, Issue 1 https://doi.org/10.1063/1.458452	journal	January 1990
Giant magnetic moments of B and C doped cuboctahedral Mn13 clusters Wu, Menghao; Jena, Puru Nanoscale, Vol. 5, Issue 5 https://doi.org/10.1039/c3nr33612c	journal	January 2013
The structure of nickel clusters Parks, E. K.; Winter, B. J.; Klots, T. D. The Journal of Chemical Physics, Vol. 94, Issue 3 https://doi.org/10.1063/1.459910	journal	February 1991
Structure and magnetism of small Gd and Fe nanoclusters: calculations Kim, Gunn; Park, Yongjin; Han, Myung Joon Solid State Communications, Vol. 149, Issue 45-46 https://doi.org/10.1016/j.ssc.2009.08.022	journal	December 2009
The ferromagnetic Mn ⁺ ₂ molecule Van Zee, R. J.; Weltner, W. The Journal of Chemical Physics, Vol. 89, Issue 7 https://doi.org/10.1063/1.454780	journal	October 1988
Reaction-Induced Magnetic Transition in Mn ₂ Dimers Wu, Miao Miao; Wang, Qian; Sun, Qiang The Journal of Physical Chemistry A, Vol. 115, Issue 5 https://doi.org/10.1021/jp106198u	journal	February 2011
Ab initio calculations for the photoelectron spectra of vanadium clusters Li, Shen; Alemany, M. M. G.; Chelikowsky, James R. The Journal of Chemical Physics, Vol. 121, Issue 12 https://doi.org/10.1063/1.1785142	journal	September 2004
Generalized gradient approximations for exchange and correlation: A look backward and forward Perdew, John P. Physica B: Condensed Matter, Vol. 172, Issue 1-2 https://doi.org/10.1016/0921-4526(91)90409-8	journal	June 1991
s-d hybridization and evolution of the electronic and magnetic properties in small Co and Ni clusters Liu, Shu-Rong; Zhai, Hua-Jin; Wang, Lai-Sheng Physical Review B, Vol. 65, Issue 11 https://doi.org/10.1103/PhysRevB.65.113401	journal	February 2002
Ab initiomolecular dynamics for liquid metals Kresse, G.; Hafner, J. Physical Review B, Vol. 47, Issue 1, p. 558-561 https://doi.org/10.1103/PhysRevB.47.558	journal	January 1993
Anomalous magnetism in small Mn clusters Nayak, S. K.; Jena, P. Chemical Physics Letters, Vol. 289, Issue 5-6 https://doi.org/10.1016/S0009-2614(98)00475-8	journal	June 1998
ESR of Mn ₂ and Mn ₅ molecules in rare‐gas matrices ^a) Baumann, C. A.; Van Zee, R. J.; Bhat, S. V. The Journal of Chemical Physics, Vol. 78, Issue 1 https://doi.org/10.1063/1.444540	journal	January 1983
Emergence of antiferromagnetic ordering in Mn clusters Bobadova-Parvanova, P.; Jackson, K. A.; Srinivas, S. Physical Review A, Vol. 67, Issue 6 https://doi.org/10.1103/PhysRevA.67.061202	journal	June 2003
Structural, electronic and magnetic properties of Gd investigated by DFT+ U methods: bulk, clean and H-covered (0001) surfaces Petersen, Melissa; Hafner, Jürgen; Marsman, Martijn Journal of Physics: Condensed Matter, Vol. 18, Issue 30 https://doi.org/10.1088/0953-8984/18/30/007	journal	July 2006
Magnetism from the Atom to the Bulk in Iron, Cobalt, and Nickel Clusters Billas, I. M. L.; Chatelain, A.; de Heer, W. A. Science, Vol. 265, Issue 5179 https://doi.org/10.1126/science.265.5179.1682	journal	September 1994
Spin relaxation in small free iron clusters de Heer, Walt A.; Milani, Paolo; Chtelain, A. Physical Review Letters, Vol. 65, Issue 4 https://doi.org/10.1103/PhysRevLett.65.488	journal	July 1990
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Kresse, G.; Furthmüller, J. Computational Materials Science, Vol. 6, Issue 1, p. 15-50 https://doi.org/10.1016/0927-0256(96)00008-0	journal	July 1996
Self-consistent determination of Hubbard $U$ for explaining the anomalous magnetism of the Gd $_{13}$ cluster Tao, Kun; Zhou, Jian; Sun, Qiang Physical Review B, Vol. 89, Issue 8 https://doi.org/10.1103/PhysRevB.89.085103	journal	February 2014
Augmented-plane-wave forces Soler, José M.; Williams, Arthur R. Physical Review B, Vol. 42, Issue 15 https://doi.org/10.1103/PhysRevB.42.9728	journal	November 1990
Spin Configuration of G $d_{13}$ Clusters Pappas, D. P.; Popov, A. P.; Anisimov, A. N. Physical Review Letters, Vol. 76, Issue 23 https://doi.org/10.1103/PhysRevLett.76.4332	journal	June 1996
Magic numbers in the magnetic properties of gadolinium clusters Douglass, D. C.; Bucher, J. P.; Bloomfield, L. A. Physical Review Letters, Vol. 68, Issue 11 https://doi.org/10.1103/PhysRevLett.68.1774	journal	March 1992
First-principles study of the onset of noncollinearity in ${Mn}_{n}$ clusters: Magnetic arrangements in ${Mn}_{5}$ and ${Mn}_{6}$ Morisato, T.; Khanna, S. N.; Kawazoe, Y. Physical Review B, Vol. 72, Issue 1 https://doi.org/10.1103/PhysRevB.72.014435	journal	July 2005
Doping induced magnetic transition in Mn-based molecular systems Pradhan, Kalpataru; Jena, Purusottam Chemical Physics Letters, Vol. 525-526 https://doi.org/10.1016/j.cplett.2011.12.074	journal	February 2012
Conduction electron polarization of gadolinium metal Roeland, L. W.; Cock, G. J.; Muller, F. A. Journal of Physics F: Metal Physics, Vol. 5, Issue 12 https://doi.org/10.1088/0305-4608/5/12/003	journal	December 1975
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
Assessing the validity of theoretical results Varga, S.; Bolton, K.; Grönbeck, H. The European Physical Journal D, Vol. 16, Issue 1 https://doi.org/10.1007/s100530170053	journal	October 2001
High Curie Temperature and Possible Canted Magnetism in Free Gd Clusters Gerion, Daniele; Hirt, Armand; Châtelain, André Physical Review Letters, Vol. 83, Issue 3 https://doi.org/10.1103/PhysRevLett.83.532	journal	July 1999
Tight-binding study of the structural and magnetic properties of vanadium clusters Zhao, Jijun; Chen, Xiaoshuang; Sun, Qiang Physica B: Condensed Matter, Vol. 215, Issue 4 https://doi.org/10.1016/0921-4526(95)00411-X	journal	November 1995
Geometrical structure and spin order of Gd ₁₃ cluster Yuan, H. K.; Chen, H.; Kuang, A. L. The Journal of Chemical Physics, Vol. 135, Issue 11 https://doi.org/10.1063/1.3640416	journal	September 2011
Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium Kresse, G.; Hafner, J. Physical Review B, Vol. 49, Issue 20, p. 14251-14269 https://doi.org/10.1103/PhysRevB.49.14251	journal	May 1994
Electronic structure and magnetostriction in bulk gadolinium Nitzsche, Ulrike; Richter, Manuel; Chaplygin, Igor Journal of Magnetism and Magnetic Materials, Vol. 272-276 https://doi.org/10.1016/j.jmmm.2003.12.399	journal	May 2004
Vanadium: From cluster to semi‐infinite crystal Dreyssé, H.; Dorantes‐Davila, J.; Vega, A. Journal of Applied Physics, Vol. 73, Issue 10 https://doi.org/10.1063/1.352699	journal	May 1993
Magnetism in small vanadium clusters Liu, Feng; Khanna, S. N.; Jena, P. Physical Review B, Vol. 43, Issue 10 https://doi.org/10.1103/PhysRevB.43.8179	journal	April 1991
Effect of on-site Coulomb interactions on the electronic structure and magnetic property of Gd2 cluster Han, Myung Joon; Ozaki, Taisuke; Yu, Jaejun Chemical Physics Letters, Vol. 492, Issue 1-3 https://doi.org/10.1016/j.cplett.2010.04.018	journal	May 2010
V3: Structure and vibrations from density functional theory, Franck–Condon factors, and the pulsed-field ionization zero-electron-kinetic energy spectrum Calaminici, Patrizia; Köster, Andreas M.; Carrington, Tucker The Journal of Chemical Physics, Vol. 114, Issue 9 https://doi.org/10.1063/1.1337859	journal	March 2001
Magnetic moments of iron clusters with 25 to 700 atoms and their dependence on temperature Billas, Isabelle M. L.; Becker, J. A.; Châtelain, A. Physical Review Letters, Vol. 71, Issue 24 https://doi.org/10.1103/PhysRevLett.71.4067	journal	December 1993
Hardness conserving semilocal pseudopotentials Delley, B. Physical Review B, Vol. 66, Issue 15 https://doi.org/10.1103/PhysRevB.66.155125	journal	October 2002
Classical Stern-Gerlach profiles of ${Mn}_{5}$ and ${Mn}_{6}$ clusters Jones, N. O.; Khanna, S. N.; Baruah, Tunna Physical Review B, Vol. 70, Issue 4 https://doi.org/10.1103/PhysRevB.70.045416	journal	July 2004
An all-electron density functional theory study of the structure and properties of the neutral and singly charged M ₁₂ and M ₁₃ clusters: M = Sc–Zn Gutsev, G. L.; Weatherford, C. W.; Belay, K. G. The Journal of Chemical Physics, Vol. 138, Issue 16 https://doi.org/10.1063/1.4799917	journal	April 2013
Magnetic transition in ${Mn}_{n}$ $(n = 2 - 8)$ clusters Pederson, M. R.; Reuse, F.; Khanna, S. N. Physical Review B, Vol. 58, Issue 9 https://doi.org/10.1103/PhysRevB.58.5632	journal	September 1998
Gd ₂ : The highest spin diatomic molecule? Van Zee, R. J.; Li, S.; Weltner, W. The Journal of Chemical Physics, Vol. 100, Issue 5 https://doi.org/10.1063/1.466335	journal	March 1994
Localized high spin states in transition-metal dimers: X-ray absorption spectroscopy study Lau, J. T.; Hirsch, K.; Langenberg, A. Physical Review B, Vol. 79, Issue 24 https://doi.org/10.1103/PhysRevB.79.241102	journal	June 2009
Transition‐metal diatomics: Mn ₂ , Mn ⁺ ₂ , CrMn Cheeseman, M.; Van Zee, R. J.; Flanagan, H. L. The Journal of Chemical Physics, Vol. 92, Issue 3 https://doi.org/10.1063/1.458086	journal	February 1990
Ferromagnetism in Mn-doped GaN: From clusters to crystals Das, G. P.; Rao, B. K.; Jena, P. Physical Review B, Vol. 68, Issue 3 https://doi.org/10.1103/PhysRevB.68.035207	journal	July 2003

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