Paper Titles

The Phenomenological Models for Ultrafast Magnetization Dynamics
p.3

Construction of a Mirror-Dispersion-Controlled Kerr Lens Mode-Locked Ti:Sapphire Pulse Laser Oscillator
p.9

An Excess Chemical Potential for Binary Hard-Sphere Mixtures from Integral Equation Theory
p.17

Electronic Structure, Magnetism and Magnetocrystalline Anisotropy of Antiferromagnetic Semiconducting Chalcopyrite
p.23

Prediction of Optimal Thickness of InAs/InGaAs Quantum Well
p.33

Solid Electrolyte Li_1.4Al_0.4Ti_1.6(PO₄)₃ as for the Lithium-Rich Manganese-Based Cathode Material Coating Li_1.2Ni_0.13Co_0.13Mn_0.54O₂
p.43

Cation Distribution Effect on Structural and Electronic Properties of Oxygen Vacancy and Niobium Substituted Spinel Lithium Titanium Oxide Anode Material in Lithium-ion Batteries
p.57

Investigation of Mhd Non-Newtonian Nanofluid Stagnation-Point Flow with Variable Transport Properties and Multislip Effects: An Application to Solar Radiation
p.69

HomeDefect and Diffusion ForumDefect and Diffusion Forum Vol. 423Electronic Structure, Magnetism and...

Electronic Structure, Magnetism and Magnetocrystalline Anisotropy of Antiferromagnetic Semiconducting Chalcopyrite

Article Preview

Abstract:

Herein, we have predicted the electronic and magnetic properties and magnetocrystalline anisotropy (MCA) of the most stabilized antiferromagnetic (AFM) ground state of bulk chalcopyrite (CuFeS$_{2}$) and films with various different thicknesses. We have shown that the easy axis of bulk structure is along the [001] direction and it agrees with the results of neutron measurements. For the CuFeS$_{2}$ film, our results have indicated that the ground state of ultra-thin film is ferromagnetic (FM) and the easy axis of ultra-thin film is in-plane. As increased the thickness of the film, its ground state becomes the AFM, and the easy axis is changed as out-plane. It may be a natural candidate material for integrating spintronics.

You might also be interested in these eBooks

The 10th International Conference on Materials Science

Applied Research in Condensed Matter Physics

Info:

Periodical:

Defect and Diffusion Forum (Volume 423)

Pages:

23-31

DOI:

https://doi.org/10.4028/p-vah911

Citation:

Cite this paper

Online since:

April 2023

Authors:

Namsrai Tsogbadrakh*, Narmandakh Jargalan, Balt Batgerel, Khinayat Tsookhuu

Keywords:

Bulk CuFeS₂, DFT, Films, Perpendicular MCA, Surface Magnetism

Export:

RIS, BibTeX

Price:

Permissions CCC:

Request Permissions

Permissions PLS:

Request Permissions

Сopyright:

© 2023 Trans Tech Publications Ltd. All Rights Reserved

Share:

Citation:

* - Corresponding Author

[1] F. Hulliger, Struct. Bonding (Berlin) (1968), p.83.

[2] C. I. Pearce, R. A. D. Pattrick, D. J. Vaugham, C. M. B. Henderson and G. van der Laan, Copper oxidation state in chalcopyrite: Mixed Cu d9 and d10 characteristics, Geochim. Cosmochim. Acta Vol. 70 (2006) p.4635.

DOI: 10.1016/j.gca.2006.05.017

[3] F. J. DiSalvo, Solid-state chemistry: a rediscovered chemical frontier, Sci. Vol. 247 (1990) p.649.

[4] A. P. Alivisatos, Semiconductor clusters, nanocrystals, and quantum dots, Sci. Vol. 271 (1996) p.933.

[5] J. R. Heath, P. J. Kuekes, G. S. Snider and R. S. Williams, A defect-tolerant computer architecture: opportunities for nanotechnology, Sci. Vol. 280 (1998) p.1716.

DOI: 10.1126/science.280.5370.1716

[6] J. L. Shay and L. H. Wernick, Ternary chalcopyrite semiconductor: growth, electronic properties and applications, (Oxford: Pergamon Press) (1975) p.244.

DOI: 10.1016/b978-0-08-017883-7.50012-3

[7] T. Teranishi, K. Sato and K.Kondo, Optical properties of a magnetic semiconductor: chalcopyrite CuFeS2: I. Absorption spectra of CuFeS2 and Fe-doped CuAlS2 and CuGaS2, J. Phys. Soc. Japan Vol. 36 (1974) p.1618.

DOI: 10.1143/jpsj.36.1618

[8] S. R. Hall and J. M. Stewart, The crystal structure refinement of chalcopyrite CuFeS2, Acta Crystallogr. Vol. B29 (1973) p.579.

[9] I. Kh. Khabibullin, N. N. Garifyanov, and V. L. Matukhin, Special features of the magnetic behaviour of the CuFeS2 semiconductor at low temperatures, Russ. Phys. J. Vol. 51 (2008) p.767.

DOI: 10.1007/s11182-008-9109-z

[10] V. V. Klekovkina, R. R. Gainov, F. G. Vagizov, A. V. Dooglav, V. A. Golovanevskiy and I. N. Penkov, Oxidation and magnetic states of chalcopyrite CuFeS2: A first principles calculation, Opt. Spectrosc. Vol. 116 (2014) p.885.

DOI: 10.1134/s0030400x14060149

[11] S. Conejeros, P. Alemany, M. Llunell, I. P. R. Moreira, V. Sanchez and J. Llanos, Electronic structure and magnetic properties of CuFeS2, Inorg. Chem. Vol. 54 (2015) p.4840.

DOI: 10.1021/acs.inorgchem.5b00399

[12] R. Khaledialidusti, A. K. Mishra and A. Barnoush, Temperature-dependent properties of magnetic CuFeS2 from first-principles calculations: Structure, mechanics, and thermodynamics, AIP Adv. Vol. 9 (2019) p.065021

DOI: 10.1063/1.5084308

[13] T. Teranishi, Magnetic and electric properties of chalcopyrite, J. Phys. Soc. Japan Vol. 16 (1961) p.1881.

[14] J. C. Woolley, A. M. Lamarche, G. Lamarche, M. Quintero, I. P. Swainson and T. M. Holden, Low temperature magnetic behaviour of CuFeS2 from neutron diffraction data, J. Magn. Magn. Mater. Vol. 162 (1996) p.347.

DOI: 10.1016/s0304-8853(96)00252-1

[15] T. E. Engin, A. V. Powell and S. Hull, A high temperature diffraction resistance study of chalcopyrite, CuFeS2, J. Solid State Chem. Vol. 184 (2011) p.2272.

DOI: 10.1016/j.jssc.2011.06.036

[16] B. Li, L. Huang, M. Zhong, Z. Wei and J. Li, Electrical and magnetic properties of FeS2 and CuFeS2 nanoplates, RSC Adv. Vol. 5 (2015) p.91103.

DOI: 10.1039/c5ra16918f

[17] J. P. Perdew, K. Burke and M. Ernzerhof, Generalized gradient approximation made simple, Phys. Rev. Lett. Vol. 77 (1996) p.3865.

DOI: 10.1103/physrevlett.77.3865

[18] P. Hohenberg and W. Kohn, Inhomogeneous electron gas, Phys. Rev. Vol. 136 (1964) p. B864.

DOI: 10.1103/physrev.136.b864

[19] W. Kohn and L. J. Sham, Self-consistent equations including exchange and correlation effects, Phys. Rev. Vol. 140 (1965) p. A1133.

DOI: 10.1103/physrev.140.a1133

[20] P. Gianmozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazaaoni, D. Ceresoli, G. L. Chiarotti, M. Cococcioni, I. Dabo, A. D. Corso, S. de Gironcoli, S. Fabris, G. Fratesi, R. Gebauer, U. Gerstmann, C. Gougoussis, A. Kokalj, M. Lazzeri, L. Martin-Samos, N. Marzari, F. Mauri, R. Mazzarello, S. Paolini, A. Pasquarello, L. Paulatto, C. Sbraccia, S. Scandolo, G. Sclauzero, A. P. Seitsonen, A. Smogunov, P. Umari and R. M. Wentzcovich, QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials, J. Phys.: Condens. Matter. Vol. 21 (2009) p.395502

DOI: 10.1088/0953-8984/21/39/395502

[21] P. Giannozzi, O. Andreussi, T. Brumme, O. Bunau, M. Buongiorno Nardelli, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, M. Cococcioni, N. Colonna, I. Carnimeo, A. D. Corso, S. de Gironcoli, P. Delugas, R. A. DiStasio Jr, A. Ferretti, A. Floris, G. Fratesi, G. Fugallo, R. Gebauer, U. Gerstmann, F. Giustino, T. Gorni, J. Jia, M. Kawamura, H. -Y. Ko, A. Kokalj, E. Kucukbenli, M. Lazzeri, M. Marsili, N. Marzari, F. Mauri, N. L. Nguyen, H. -V. Nguyen, A. Otero-de-la- Roza, L. Paulatto, S. Ponce, D. Rocca, R. Sabatini, B. Santra, M. Schlipf, A. P. Seitsonen, A. Smogunov, I. Timrov, T. Thonhauser, P. Umari, N. Vast, X. Wu and S. Baroni, Advanced capabilities for materials modelling with Quantum ESPRESSO, J.Phys.: Condens. Matter. Vol. 29 (2017) p.465901

DOI: 10.1088/1361-648x/aa8f79

[22] P. Giannozzi, O. Baseggio, P. Bonfa, D. Brunato, R. Car, I. Carnimeo, C. Cavazzoni, S. de Gironcoli , P. Delugas, F. F. Ruffino, A. Ferretti, N. Marzari, I. Timrov, A. Urru and S. Baron, Quantum ESPRESSO toward the exascale, J. Chem. Phys. Vol. 152 (2020) p.154105.

DOI: 10.1063/5.0005082

[23] D. Vanderbilt, Soft self-consistent pseudopotentials in a generalized eigenvalue formalism, Phys. Rev. B Vol. 41 (1990) p. R7892.

DOI: 10.1103/physrevb.41.7892

[24] A. D. Corso, Pseudopotentials periodic table: from H to Pu, Comput. Mater. Sci. Vol. 95 (2014) p.337.

[25] H. J. Monkhorst and J. D. Pack, Special points for Brillouin-zone integration, Phys. Rev. B Vol. 13 (1976) p.5188.

DOI: 10.1103/physrevb.13.5188

[26] P. E. Blochl, O. Jepsen and O. K. Andersen, Projector augmented-wave method, Phys. Rev. B Vol. 49 (1994) p.16223.

[27] M. C. Payne, M. P. Teter, D. C. Allan, T. A. Arias and J. D. Joannopoulos, Iterative minimization techniques for ab initio total energy calculations: molecular dynamics and conjugate gradients, Rev. Mod. Phys. Vol. 64 (1992) p.1045.

DOI: 10.1103/revmodphys.64.1045

[28] M. Cococcioni and S. de Gironcoli, Linear response approach to the calculation of the effective interaction parameters in the LDA+U method, Phys. Rev. B Vol. 71 (2005) p.035105.

DOI: 10.1103/physrevb.71.035105

[29] G. Autes, C. Barreteau, D. Spanjaard and M. Desjonqueres, Magnetism of iron: from the bulk to the monatomic wire, J. Condens. Matter Phys. Vol. 18 (2006) p.6785.

DOI: 10.1088/0953-8984/18/29/018

[30] D. Li, A. Smogunov, C. Barreteau, F. Ducastelle, and D. Spanjaard, Magnetocrystalline anisotropy energy of Fe(001) and Fe(110) slabs and nanoclusters: A detailed local analysis within a tight-binding model, Phys. Rev. B Vol. 88 (2013) p.214413.

DOI: 10.1103/physrevb.88.219908

[31] D. Li, C. Barreteau, M. R. Castell, F. Silly, and A. Smogunov, Out- versus in-plane magnetic anisotropy of free Fe and Co nanocrystals: Tight-binding and first-principles studies, Phys. Rev. B Vol. 90 (2014) p.205409.

DOI: 10.1103/physrevb.90.205409

[32] X.B. Liu, Z. Altounian and D. H. Ryan, Magnetocrystalline anisotropy in Gd(Co,Fe)12B6: A first-principles study, J. Alloys Compd. Vol. 688 (2016) p.188.

DOI: 10.1016/j.jallcom.2016.07.143

[33] N. N. Sirota and Zh. K. Zhalgasbekova, Root-mean-square displacements of ions and characteristic temperatures of chalcopyrite according to X-ray data at 5–300 K, Dokl. Akad. Nauk SSSR Vol. 321 (1991) p.513.

[34] T. Jungwirth, X. Marti, P. Wadley and J. Wunderlich, Antiferromagnetic spintronics, Nat. Nanotechnol. Vol. 11 (2016) pp.231-241.

DOI: 10.1038/nnano.2016.18

[35] B. He, Z. Bao, K. Zhu, W. Feng, H. Sun, N. Pang, N. Tsogbadrakh and D. Odkhuu, Itinerant semiconducting antiferromagnetism in metastable V3Ga, Phys. Status Solidi RRL Vol. 13 (2019) p.1900483.

DOI: 10.1002/pssr.201900483

[36] G. Donnay, L. M. Corliss, J. D. H. Donnay, N. Elliott and J. M. Hastings, Symmetry of magnetic structures: magnetic structure of chalcopyrite, Phys. Rev. Vol. 112 (1958) p.1917.

DOI: 10.1103/physrev.112.1917