Magnetic orders and electronic behaviours of new chalcogenides Cu₃MnCh₄ (Ch = S, Se and Te): An ab initio study

References

• F.J. Disalvo, Solid-state chemistry: A rediscovered chemical frontier. Science 247 (1990), pp. 649–655. doi: 10.1126/science.247.4943.649
   PubMed Web of Science ®Google Scholar
• H. Nakanishi, S. Endo and I. Taizo, On the electrical and thermal properties of the ternary chalcogenides A2IBIVX3, AIBVX2 and A3IBVX4 (AI=Cu; BIV=Ge, Sn; BV=Sb; X = S, Se, Te) II. Electrical and thermal properties of Cu3SbSe4. Jpn. J. Appl. Phys. 8 (1969), pp. 443–449. doi: 10.1143/JJAP.8.443
   Google Scholar
• J. Li, H.Y. Guo, D.M. Proserpio and A. Sironi, Exploring tellurides: Synthesis and characterization of new binary, ternary, and quaternary compounds. J. Solid State Chem 117 (1995), pp. 247–255. doi: 10.1006/jssc.1995.1270
   Web of Science ®Google Scholar
• R.W. Miles, G. Zoppi and I. Forbes, Inorganic photovoltaic cells. Mater. Today 10 (2007), pp. 20–27. doi: 10.1016/S1369-7021(07)70275-4
   Web of Science ®Google Scholar
• E.J. Skoug, J.D. Cain and D.T. Morelli, Structural effects on the lattice thermal conductivity of ternary antimony- and bismuth-containing chalcogenide semiconductors. Appl. Phys. Lett 96 (2010), pp. 181905. doi: 10.1063/1.3425886
   Web of Science ®Google Scholar
• D.J. Temple, A.B. Kehoe, J.P. Allen, G.W. Watson, D.O. Scanlon and E.S. Geometry, And bonding in CuMCh2 (M = Sb, Bi; Ch = S, Se): Alternative solar cell absorber materials? J. Phys. Chem. C 116 (2012), pp. 7334–7340. doi: 10.1021/jp300862v
   Web of Science ®Google Scholar
• H. Katagiri, Cu2znsns4 thin film solar cells. Thin Solid Films 480–481 (2005), pp. 426–432. doi: 10.1016/j.tsf.2004.11.024
   Web of Science ®Google Scholar
• S.Y. Chen, A. Walsh, J.H. Yang, X.G. Gong, L. Sun, P.X. Yang, J.H. Chu and S.H. Wei, Compositional dependence of structural and electronic properties of Cu2ZnSn(S,Se)4 alloys for thin film solar cells. Phys. Rev. B 83 (2011), pp. 125201. doi: 10.1103/PhysRevB.83.125201
   Web of Science ®Google Scholar
• R. Nitsche and P. Wild, Crystal growth and electro-optic effect of copper-tantalum-selenide, Cu3TaSe4. J. Appl. Phys. 38 (1967), pp. 5413–5414. doi: 10.1063/1.1709339
   Web of Science ®Google Scholar
• F. Zwick, H. Berger, M. Grioni, G. Margaritondo, L. Forro, J. La Veigne, D.B. Tanner and M. Onellion, Coexisting one-dimensional and three-dimensional spectral signatures in TaTe4. Phys. Rev. B 59 (1999), pp. 7762–7766. doi: 10.1103/PhysRevB.59.7762
   Web of Science ®Google Scholar
• N. Shannon and R. Joynt, The spectral, structural and transport properties of the pseudogap system (TaSe4)2I. Solid State Commun. 115 (2000), pp. 411–415. doi: 10.1016/S0038-1098(00)00204-0
   Web of Science ®Google Scholar
• M.L. Doublet, S. Remy and F. Lemoigno, Density functional theory analysis of the local chemical bonds in the periodic tantalum dichalcogenides TaX2 (X = S, Se, Te). J. Chem. Phys 113 (2000), pp. 5879–5890. doi: 10.1063/1.1290023
   Web of Science ®Google Scholar
• S. Debus and B. Harbrecht, Nbxta7−xS2 (x = 2.73), a structurally distinct (Nb,Ta)-rich sulfide obtaining its stability from the dissimilar cohesive energy of the two metals. J. Alloys Compd 338 (2002), pp. 253–260. doi: 10.1016/S0925-8388(02)00239-6
   Web of Science ®Google Scholar
• Y. Aiura, H. Bando, R. Kitagawa, S. Maruyama, Y. Nishihara, K. Horiba, M. Oshima, O. Shiino and M. Nakatake, Electronic structure of layered 1 T – TaSe2 in commensurate charge-density-wave phase studied by angle-resolved photoemission spectroscopy. Phys. Rev. B 68 (2003), pp. 073408. doi: 10.1103/PhysRevB.68.073408
   Web of Science ®Google Scholar
• K.O. Klepp and D. Gurtner, Crystal structure of tricopper tetraselenidovanadate (V), Cu3VSe4. Z. Krystallogr. NCS 215 (2000), pp. 4.
   Web of Science ®Google Scholar
• M. Kars, A. Rebbah and H. Rebbah, Cu3nbs4. Acta Cryst. E61 (2005), pp. i180–i181.
   Google Scholar
• Y.J. Lu and J.A. Ibers, Synthesis and characterization of Cu3NbSe4 and KCu2TaSe4. J. Solid State Chem 107 (1993), pp. 58–62. doi: 10.1006/jssc.1993.1323
   Web of Science ®Google Scholar
• G.E. Delgado, A.J. Mora, S. Durán, M. Munoz and P. Grima-Gallardo, Structural characterization of the ternary compound Cu3TaSe4. J. Alloys Compd 439 (2007), pp. 346–349. doi: 10.1016/j.jallcom.2006.08.232
   Web of Science ®Google Scholar
• A. Erkisi and G. Surucu, The electronic and elasticity properties of new half-metallic chalcogenides Cu3TMCh4 (TM = Cr, Fe and Ch = S, Se, Te): an ab initio study. Philos. Mag 99 (2019), pp. 513–529. doi: 10.1080/14786435.2018.1546960
   Web of Science ®Google Scholar
• L. Pauling and R. Hultgren, The crystal structure of sulvanite, Cu3VS4. Z. Kristallogr. 84 (1932), pp. 204–212.
   Google Scholar
• C. Mujica, G. Carvajal, J. Llanos and O. Wittke, Redetermination of the crystal structure of copper(I) tetrathiovanadate (sulvanite), Cu3VS4. Z. Kristallogr. NCS 213 (1998), pp. 12.
   Web of Science ®Google Scholar
• K.H. Schmidt, A. Müller, J. Bouwma and F. Jellinek, Übergangsmetall-chalklogen-verbindungen IR- und Raman-spektren von Cu3MX4 (M = V, Nb, Ta; X = S, Se). J. Mol. Struct 11 (1972), pp. 275–282. doi: 10.1016/0022-2860(72)80012-7
   Google Scholar
• A. Mueller and W. Seivert, Über Verbindungen des Typs Cu3MSxSe4−x(M = Nb, Ta). Bestimmung der Kristallstruktur von Cu3TaSSe3. Z. Anorg. Allg. Chem. 406 (1974), pp. 80–91. doi: 10.1002/zaac.19744060112
   Google Scholar
• D. Petritis, G. Martinez, C. Levy-Clement and O. Gorochov, Investigation of the vibronic properties of Cu3VS4, Cu3NbS4 and Cu3TaS4 compounds. Phys. Rev. B 23 (1981), pp. 6773–6786. doi: 10.1103/PhysRevB.23.6773
   Web of Science ®Google Scholar
• K. Nakamura, Y. Kato, T. Akiyama, T. Ito and A.J. Freeman, Half-metallic exchange bias ferromagnetic/antiferromagnetic interfaces in transition-metal chalcogenides. Phys. Rev. Lett 96 (2006), pp. 047206. doi: 10.1103/PhysRevLett.96.047206
   PubMed Web of Science ®Google Scholar
• K. Nakamura, T. Akiyama, T. Ito and A.J. Freeman, Magnetic structures and half-metallicity at zincblende ferromagnetic/antiferromagnetic interfaces: Role of tetragonal distortions. J. Magn. Magn. Mater 310 (2007), pp. 2186–2188. doi: 10.1016/j.jmmm.2006.10.753
   Web of Science ®Google Scholar
• K. Nakamura, T. Akiyama, T. Ito and A.J. Freeman, Half-metallicity at ferromagnetic/antiferromagnetic interfaces in zincblende transition-metal chalcogenides: A full-potential linearized augmented plane-wave study within LDA + U. J. Appl. Phys 103 (2008), pp. 07C901. doi: 10.1063/1.2828521
   Web of Science ®Google Scholar
• I. Han, Z. Jianga, C. dela Cruz, H. Zhang, H. Sheng, A. Bhutani, D.J. Miller and D.P. Shoemaker, Accessing magnetic chalcogenides with solvothermal synthesis: KFeS2 and KFe2S3. J. Solid State Chem 260 (2018), pp. 1–6. doi: 10.1016/j.jssc.2018.01.003
   Web of Science ®Google Scholar
• M. Zhou, W. Yin, F. Liang, A. Mar, Z. Lin, J. Yao and Y. Wu, Na2MnGe2Se6: A new Mn-based antiferromagnetic chalcogenide with large Mn … Mn separation. J. Mater. Chem. C 4 (2016), pp. 10812. doi: 10.1039/C6TC03825E
   Web of Science ®Google Scholar
• K. Feng, W. Wang, R. He, L. Kang, W. Yin, Z. Lin, J. Yao, Y. Shi and Y. Wu, K2fege3se8: A new antiferromagnetic iron selenide. Inorg. Chem 52 (2013), pp. 2022–2028. doi: 10.1021/ic302394e
   PubMed Web of Science ®Google Scholar
• A.B. Kehoe, D.J. Temple, G.W. Watson and D.O. Scanlon, Cu3MCh3 (M = Sb, Bi; Ch = S, Se) as candidate solar cell absorbers: Insights from theory. Phys. Chem. Chem. Phys 15 (2013), pp. 15477–15484. doi: 10.1039/c3cp52482e
   PubMed Web of Science ®Google Scholar
• A.B. Kehoe, D.O. Scanlon and G.W. Watson, The electronic structure of sulvanite structured semiconductors Cu3MCh4 (M = V, Nb, Ta; Ch = S, Se, Te): Prospects for optoelectronic applications. J. Mater. Chem. C 3 (2015), pp. 12236–12244. doi: 10.1039/C5TC02760H
   Web of Science ®Google Scholar
• G. Kresse and J. Hafner, Ab initio molecular dynamics for liquid metals. Phys. Rev. B 47 (1993), pp. 558–561. doi: 10.1103/PhysRevB.47.558
   PubMed Web of Science ®Google Scholar
• G. Kresse and J. Furthmuller, Efficiency of ab initio total energy calculations for metals and semiconductors using a plane-wave basis set. Comput. Mater. Sci 6 (1996), pp. 15–50. doi: 10.1016/0927-0256(96)00008-0
   Web of Science ®Google Scholar
• P.E. Blöchl, Projector augmented-wave method. Phys. Rev. B 50 (1994), pp. 17953–17979. doi: 10.1103/PhysRevB.50.17953
   PubMed Web of Science ®Google Scholar
• W. Kohn and L.J. Sham, Self-consistent equations including exchange and correlation effects. Phys. Rev. A 140 (1965), pp. A1133–A1138. doi: 10.1103/PhysRev.140.A1133
   Web of Science ®Google Scholar
• P. Hohenberg and W. Kohn, Inhomogeneous electron gas. Phys. Rev. 136 (1964), pp. B864–B871. doi: 10.1103/PhysRev.136.B864
   Web of Science ®Google Scholar
• J.P. Perdew, K. Burke and M. Ernzerhof, Generalized gradient approximation made simple. Phys. Rev. Lett 77 (1996), pp. 3865–3868. doi: 10.1103/PhysRevLett.77.3865
   PubMed Web of Science ®Google Scholar
• H.J. Monkhorst and J.D. Pack, Special points for Brillouin-zone integrations. Phys. Rev.B 13 (1976), pp. 5188–5192. doi: 10.1103/PhysRevB.13.5188
   Web of Science ®Google Scholar
• R.W.G. Wyckoff, Crystal Structures, Wiley, New York, 19631.
   Google Scholar
• F. Han, A Modern Course in the Quantum Theory of Solids, World Scientific, Singapore, 2013.
   Google Scholar
• E. Zhao and Z. Wu, Electronic and mechanical properties of 5d transition metal mononitrides via first principles. J. Solid State Chem 181 (2008), pp. 2814–2827. doi: 10.1016/j.jssc.2008.07.022
   Web of Science ®Google Scholar
• P. Vinet, J.H. Rose, J. Ferrante and J.R. Smith, Universal features of the equation of state of solids. J. Phys.: Condens. Matter 1 (1989), pp. 1941.
   Web of Science ®Google Scholar
• M.B. Jungfleisch, W. Zhang and A. Hoffmann, Perspectives of antiferromagnetic spintronics. Phys. Lett. A 382 (2018), pp. 865–871. doi: 10.1016/j.physleta.2018.01.008
   Web of Science ®Google Scholar
• Y.Y. Wang, C. Song, J.Y. Zhang and F. Pan, Spintronic materials and devices based on antiferromagnetic metals. Prog. Nat. Sci. Mater 27 (2017), pp. 208–216. doi: 10.1016/j.pnsc.2017.03.008
   Web of Science ®Google Scholar
• J. Kudrnovsky, I. Turek, V. Drchal, F. Maca, P. Weinberger and P. Bruno, Exchange interactions in III-V and group-IV diluted magnetic semiconductors. Phys. Rev. B 69 (2004), pp. 115208. doi: 10.1103/PhysRevB.69.115208
   Web of Science ®Google Scholar
• S. Khatta, S.K. Tripathi and S. Prakash, First principles study of the electronic and magnetic properties of Zn1-xCoxSe alloys. Solid State Commun. 287 (2019), pp. 48–53. doi: 10.1016/j.ssc.2018.10.010
   Web of Science ®Google Scholar
• A. Laref, E. Şaşıoğlu and I. Galanakis, Exchange interactions, spin waves, and Curie temperature in zincblende half-metallic sp-electron ferromagnets: The case of CaZ (Z = N, P, As, Sb). J. Phys. Condens. Matter 23 (2011), pp. 296001. doi: 10.1088/0953-8984/23/29/296001
   PubMed Web of Science ®Google Scholar
• S. Khatta, S.K. Tripathi and S. Prakash, First-principles study on half-metallic ferromagnetic properties of Zn1−xVxSe ternary alloys. Appl. Phys. A 123 (2017), pp. 582. doi: 10.1007/s00339-017-1199-4
   Web of Science ®Google Scholar
• S. Khatta, S.K. Tripathi and S. Prakash, Electronic and magnetic properties of Zn1−xFexSe alloys. J. Solid State Chem 256 (2017), pp. 116–123. doi: 10.1016/j.jssc.2017.08.037
   Web of Science ®Google Scholar
• M.B. Baysal, G. Surucu, E. Deligoz and H. Ozısık, The effect of hydrogen on the electronic, mechanical and phonon properties of LaMgNi4 and its hydrides for hydrogen storage applications. Int. J. Hydrogen Energy 43 (2018), pp. 23397–23408. doi: 10.1016/j.ijhydene.2018.10.183
   Web of Science ®Google Scholar
• A. Gencer and G. Surucu, Electronic and lattice dynamical properties of Ti2SiB MAX phase. Mater. Res. Express 5 (2018), pp. 076303. doi: 10.1088/2053-1591/aace7f
   Google Scholar