ab-initio investigations of electronic and magnetic properties of the tetragonal chalcopyrite BeTiTe₂ compound: DFT + U study

References

• S.A. Wolf, D.D. Awschalom, R.A. Buhrman, J.M. Daughton, S. von Molnar, 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.
   PubMed Web of Science ®Google Scholar
• W.E. Pickett, and J.S. Moodera, Half metallic magnets, Phys. Today. 54 (2001), pp. 39–44.
   Web of Science ®Google Scholar
• S. Chadov, T. Graf, K. Chadova, X. Dai, F. Casper, G.H. Fecher, and C. Felser, Efficient spin injector scheme based on Heusler materials, Phys. Rev. Lett. 107 (2011), 047202 (pp. 1–4).
   PubMed Web of Science ®Google Scholar
• M. Hara, and J. Shibata, Detection of magnetic state in a nanoscale ferromagnetic ring by using ballistic semiconductor two-dimensional electron gas, Appl. Phys. Lett. 88 (2006), 082501 (pp. 1–3).
   PubMed Web of Science ®Google Scholar
• R.A. de Groot, F.M. Mueller, P.G. van Engen, and K.H.J. Buschow, New class of materials: half-metallic ferromagnets, Phys. Rev. Lett. 50 (1983), pp. 2024–2027.
   Web of Science ®Google Scholar
• F.J. Jedema, A.T. Filip, and B.V. Wees, Electrical spin injection and accumulation at room temperature in an all-metal mesoscopic spin valve, Nature 410 (2001), pp. 345–348.
   PubMed Web of Science ®Google Scholar
• S.P. Lewis, P.B. Allen, and T. Sasaki, Band structure and transport properties of CrO2, Phys. Rev. B 55 (1997), pp. 10253–10260.
   Web of Science ®Google Scholar
• I. Galanakis, Orbital magnetism in the half-metallic Heusler alloys, Phys. Rev. B 71 (2005), 012413 (pp. 1–4).
   Web of Science ®Google Scholar
• S. Wurmehl, G.H. Fecher, H.C. Kandpal, V. Ksenofontov, C. Felser, and H. Ji Lin, Investigation of Co2FeSi: The Heusler compound with highest Curie temperature and magnetic moment, Appl. Phys. Lett. 88 (2006), 032503 (pp. 1–3).
   PubMed Web of Science ®Google Scholar
• R.J. Soulen Jr., J.M. Byers, M.S. Osofsky, B. Nadgorny, T. Ambrose, A. Barry, and J.M. D. Coey, Measuring the spin polarization of a metal with a superconducting point contact, Science 282 (1998), pp. 85–88.
   PubMed Web of Science ®Google Scholar
• J.H. Park, E. Vescovo, H-J. Kim, C. Kwon, R. Ramesh, and T. Venkatesan, Direct evidence for a half-metallic ferromagnet, Nature (Lond). 392 (1998), pp. 794–796.
   Web of Science ®Google Scholar
• K.L. Kobayashi, T. Kimura, H. Sawada, K. Terakuraand, and Y. Tokura, Room-temperature magnetoresistance in an oxide material with an ordered double-perovskite structure, Nature 395 (1998), pp. 677–680.
   Web of Science ®Google Scholar
• M. Nakao, Digital magnetic moment of tetrahedrally bonded half-metallic nanoclusters, Phys. Rev. B 69 (2004), 214429 (pp. 1–10).
   Web of Science ®Google Scholar
• S. Picozzi, T. Shishidou, A.J. Freeman, and B. Delly, First-principles prediction of half-metallic ferromagnetic semiconductors: V- and Cr-doped BeTe, Phys. Rev. B 67 (2003), 165203 (pp. 1–6).
   Web of Science ®Google Scholar
• S.M. Alay-e-Abbas, KinMun Wong, N.A. Noor, A. Shaukat, and Yong Lei, An ab-initio study of the structural, electronic and magnetic properties of half-metallic ferromagnetism in Cr-doped BeSe and BeTe, Solid State Sci. 14 (2012), pp. 1525–1535.
   Web of Science ®Google Scholar
• T. Jungwirth, J. Sinova, J. Mašek, J. Kučera, and A.H. Mac Donald, Theory of ferromagnetic (III, Mn) V semiconductors, Rev. Mod. Phys.78 (2006), pp. 809–864.
   Web of Science ®Google Scholar
• G. Rahman, S. Cho, and S.C. Hong, Half metallic ferromagnetism of Mn doped AlSb: A first principles study, Phys. Status Solidi B 12 (2007), pp. 4435–4438.
   Google Scholar
• X.-F. Ge, and Y.-M. Zhang, First-principles study of half-metallic ferromagnetism in Zn1−xCrxSe, J. Magn. Magn. Mater. 321 (2009), pp. 198–202.
   Web of Science ®Google Scholar
• Y.-H. Zhao, G.-P. Zhao, Y. Liu, and B-G. Liu, Structural stability and half-metallicity of the zinc-blende phase of Al1−xCrxAs: density-functional study, Phys. Rev. B 80 (2009), 224417 (pp. 1–8).
   Google Scholar
• T.M. Giebultowicz, P. Klosowski, N. Samarth, and J.K. Furdyna, Neutron-diffraction studies of zinc-blende MnTe epitaxial films and MnTe/ZnTe superlattices: The effect of strain and dilution on a strongly frustrated fcc antiferromagnet, Phys. Rev. B 48 (1993), pp. 12817–12833.
   Web of Science ®Google Scholar
• H. Saito, V. Zayets, S. Yamagata, and K. Ando, Room-Temperature ferromagnetism in a II-VI diluted magnetic semiconductor Zn1−xCrxTe, Phys. Rev. Lett. 90 (2003), 207202 (pp. 1–4).
   Google Scholar
• N.A. Noor, S. Ali, and A. Shaukat, First principles study of half-metallic ferromagnetism in Cr-doped CdTe, J. Phys. Chem. Solids, 72 (2011), pp. 836–841.
   Web of Science ®Google Scholar
• M. Sajjad, H.X. Zhang, N.A. Noor, S.M. Alay-e-Abbas, A. Shaukat, and Q. Mahmood, Study of half-metallic ferromagnetism in V-doped CdTe alloys by using first-principles calculations, J. Magn. Magn. Mater. 343 (2013), pp. 177–183.
   Web of Science ®Google Scholar
• K.M. Wong, S.M. Alay-e-Abbas, A. Shaukat, Y. Fang, and Y. Lei, First-principles investigation of the size-dependent structural stability and electronic properties of O-vacancies at the ZnO polar and non-polar surfaces, J. Appl. Phys. 113 (2013), 014304 (pp. 1–11).
   Web of Science ®Google Scholar
• K.M. Wong, S.M. Alay-e-Abbas, Y. Fang, A. Shaukat, and Y. Lei, Spatial distribution of neutral oxygen vacancies on ZnO nanowire surfaces: An investigation combining confocal microscopy and first principles calculations, J. Appl. Phys. 114 (2013), 034901 (pp. 1–10).
   Web of Science ®Google Scholar
• P. Hohenberg, and W. Kohn, Inhomogeneous electron gas, Phys. Rev. 136 (1964), pp. B864–B871.
   Web of Science ®Google Scholar
• P. Blaha, K. Schwarz, P. Sorantin, and S.K. Trickey, Full-potential, linearized augmented plane wave programs for crystalline systems, Comput. Phys. Commun. 59 (1990), pp. 399–415.
   Web of Science ®Google Scholar
• J.P. Perdew, S. Burke, and M. Ernzerhof, Generalized gradient approximation made simple, Phys. Rev. Lett. 77 (1996), pp. 3865–3868.
   PubMed Web of Science ®Google Scholar
• V.I. Anisimov, I.V. Solovyev, M.A. Korotin, M.T. Czyzyk, and G.A. Sawatzky, Density-functional theory and NiO photoemission spectra, Phys. Rev. B 48 (1993), pp. 16929–16934.
   PubMed Web of Science ®Google Scholar
• D.P. Rai, and R.K. Thapa, An abinitio study of the half-metallic properties of Co2TGe (T = Sc, Ti, V, Cr, Mn, Fe): LSDA + U method, J. Korean Physical Society 62 (2013), pp. 1652–1660.
   Web of Science ®Google Scholar
• F.D. Murnaghan, The compressibility of media under extreme pressures, Proc. Natl. Acad. Sci. U. S. A. 30 (1944), pp. 244–247.
   PubMed Web of Science ®Google Scholar
• S.L. Shang, Y. Wang, D. Kim, and Z.-K. Liu, First-principles thermodynamics from phonon and Debye model: Application to Ni and Ni3Al, Comput. Mater. Sci. 47 (2010), pp. 1040–1048.
   Web of Science ®Google Scholar
• J. Wang, and Y. Zhou, Dependence of elastic stiffness on electronic band structure of nanolaminate M2AlC (M = Ti, V, Nb, and Cr) ceramics, Phys. Rev. B 69 (2004), 214111 (pp. 1–9).
   Web of Science ®Google Scholar
• G. Chen, X.Q. Wang, K. Fu, X. Rong, H. Hashimoto, B.S. Zhang, F.J. Xu, N. Tang, A. Yoshikawa, W.K. Ge, and B. Shen, Multi-bands photoconductive response in AlGaN/GaN multiple quantum wells, Appl. Phys. Lett. 104 (2014), 172108 (pp. 1–4).
   Web of Science ®Google Scholar
• Z.H. Zeng, F. Calle-Vallejo, M.B. Mogensen, and J. Rossmeisl, Generalized trends in the formation energies of perovskite oxides, Phys. Chem. Chem. Phys. 15 (2013), pp. 7526–7533.
   PubMed Web of Science ®Google Scholar
• D.P. Rai, A. Shankar, Sandeep, M.P. Ghimire, R. Khenata, and R.K. Thapa, Study of the enhanced electronic and thermoelectric (TE) properties of ZrxHf1−x−yTayNiSn: a first principles study, RSC Adv. 5 (2015), pp. 95353–95359.
   Google Scholar
• A. Yakoubi, O. Baraka, and B. Bouhafs, Structural and electronic properties of the Laves phase based on rare earth type BaM2 (M = Rh, Pd, Pt), Results Phys. 2 (2012), pp. 58–65.
   Web of Science ®Google Scholar
• O. Gunnarsson, O.K. Andersen, O. Jepsen, and J. Zaanen, Density-functional calculation of the parameters in the Anderson model: Application to Mn in CdTe, Phys. Rev. B 39 (1989), pp. 1708–1722.
   Web of Science ®Google Scholar
• K.L. Yao, G.Y. Gao, Z.L. Liu, and L. Zhu, Half-metallic ferromagnetism of zinc-blende CrS and CrP: a first-principles pseudopotential study, Solid State Commun. 133 (2005), pp. 301–304.
   Web of Science ®Google Scholar
• G.Y. Gao, K.L. Yao, E. Sasioglu, L.M. Sandratskii, Z.L. Liu, and J.L. Jiang, Half-metallic ferromagnetism in zinc-blende CaC, SrC, and BaC from first principles, Phys. Rev. B 75 (2007), 174442 (pp. 1–7).
   Web of Science ®Google Scholar