Electronic, magnetic, half-metallic and mechanical properties of a new quaternary Heusler compound ZrRhTiTl: Insights from first-principles studies

Abstract In this paper, we have investigated the electronic, magnetic, half-metallic and mechanical properties of a new Zr-based equiatomic quaternary Heusler (EQH) compound ZrRhTiTl by means of the first-principles calculations. With the help of the generalized gradient approximation (GGA) in the scheme of Perdew-Burke-Enzerhof (PBE), we reveal that the ZrRhTiTl is an excellent half-metallic material (HMM) at its equilibrium lattice constant 6.70 A. In the minority-spin direction, a quite large band gap (Ebg) of 0.584 eV and a half-metallic band-gap (EHM) of 0.137 eV can be observed. For ZrRhTiTl, the formation energy of −1.18 eV and the cohesive energy of 19.35 eV suggest that it is a thermo-stabilized material in theory. The formation mechanism of EHM in the minority-spin direction has also been discussed by considering of the possible d-d hybridization between Zr, Ti and Rh elements. The total magnetic moment of ZrRhTiTl is 2 μB and it satisfies the famous Slater-Pauling rule Mt = Zt-18. Two types of strain, i.e., uniform strain and tetragonal deformation, have been taken into account to examine the magneto-electronic and half-metallic behaviors of ZrRhTiTl EQH compound. Finally, we show that ZrRhTiTl is mechanically stable, ductile and anisotropic.

[1]  Subhradip Ghosh,et al.  New quaternary half-metallic ferromagnets with large Curie temperatures , 2017, Scientific Reports.

[2]  Xiaotian Wang,et al.  First-principles study on quaternary Heusler compounds ZrFeVZ (Z = Al, Ga, In) with large spin-flip gap , 2016 .

[3]  I. Shein,et al.  Novel magnetic half-metallic materials based on ionic insulators doped with nonmagnetic impurities: MgO + B, C, N Systems , 2007 .

[4]  S. Pugh.  XCII. Relations between the elastic moduli and the plastic properties of polycrystalline pure metals , 1954 .

[5]  R. Ramesh,et al.  Direct evidence for a half-metallic ferromagnet , 1998, Nature.

[6]  K. Özdoğan,et al.  Generalized Slater-Pauling rule for the inverse Heusler compounds , 2013 .

[7]  Li Zhang,et al.  Half-Metallicity and Tetragonal Deformation of Ti2RhAl, Ti2RhGa, and Ti2RhIn: A First-Principle Study , 2016 .

[8]  Zhenxiang Cheng,et al.  Origin of the half-metallic band-gap in newly designed quaternary Heusler compounds ZrVTiZ (Z = Al, Ga) , 2016 .

[9]  Jackson,et al.  Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation. , 1992, Physical review. B, Condensed matter.

[10]  First-principle study on some new spin-gapless semiconductors: The Zr-based quaternary Heusler alloys , 2014, 1411.7570.

[11]  K. Kusakabe,et al.  New half-metallic materials with an alkaline earth element , 2004 .

[12]  K. Özdoğan,et al.  High-T C fully compensated ferrimagnetic semiconductors as spin-filter materials: the case of CrVXAl (X = Ti, Zr, Hf) Heusler compounds , 2014, Journal of physics. Condensed matter : an Institute of Physics journal.

[13]  Huan Xie,et al.  First-principles study of four quaternary Heusler alloys ZrMnVZ and ZrCoFeZ (Z=Si, Ge) , 2015, 1501.00542.

[14]  Aftab Alam,et al.  Origin of spin gapless semiconductor behavior in CoFeCrGa: Theory and Experiment , 2015 .

[15]  Zhenxiang Cheng,et al.  Recent advances in the Heusler based spin-gapless semiconductors , 2016 .

[16]  M. Born,et al.  Dynamical Theory of Crystal Lattices , 1954 .

[17]  T. Klapwijk,et al.  A spin triplet supercurrent through the half-metallic ferromagnet CrO2 , 2006, Nature.

[18]  Burke,et al.  Generalized Gradient Approximation Made Simple. , 1996, Physical review letters.

[19]  T. Venkatesan,et al.  Magnetic Properties at Surface Boundary of a Half-Metallic Ferromagnet La 0.7 Sr 0.3 MnO 3 , 1998 .

[20]  Zhenxiang Cheng,et al.  First-principles study of new quaternary Heusler compounds without 3d transition metal elements: ZrRhHfZ (Z = Al, Ga, In) , 2017 .

[21]  G. Liu,et al.  Robust half-metallic properties in inverse Heusler alloys composed of 4d transition metal elements: Zr2RhZ (Z=Al, Ga, In) , 2016 .

[22]  K. Özdoğan,et al.  Slater-Pauling behavior in LiMgPdSn-type multifunctional quaternary Heusler materials: Half-metallicity, spin-gapless and magnetic semiconductors , 2013 .

[23]  Jian-min Zhang,et al.  The structural, electronic and magnetic properties of a novel quaternary Heusler alloy TiZrCoSn , 2017 .

[24]  T. Arias,et al.  Iterative minimization techniques for ab initio total energy calculations: molecular dynamics and co , 1992 .

[25]  Yuepeng Xin,et al.  Competition of L21 and XA structural ordering in Heusler alloys X2CuAl (X = Sc, Ti, V, Cr, Mn, Fe, Co, Ni) , 2016 .

[26]  Saadi Berri,et al.  Robust half-metallic ferromagnet of quaternary Heusler compounds ZrCoTiZ(Z = Si, Ge, Ga and Al) , 2014 .

[27]  Saadi Berri,et al.  First principles study of structural, electronic and magnetic properties of ZrFeTiAl, ZrFeTiSi, ZrFeTiGe and ZrNiTiAl , 2014 .

[28]  P. Dowben.  Half Metallic Ferromagnets , 2007, Journal of physics. Condensed matter : an Institute of Physics journal.

[29]  K.H.J. Buschow,et al.  New Class of Materials: Half-Metallic Ferromagnets , 1983 .

[30]  Zhenxiang Cheng,et al.  A full spectrum of spintronic properties demonstrated by a C1b-type Heusler compound Mn2Sn subjected to strain engineering , 2016 .

[31]  Surface properties of the half-and full-Heusler alloys , 2002, cond-mat/0204083.

[32]  Matt Probert,et al.  First-principles simulation: ideas, illustrations and the CASTEP code , 2002 .

[33]  Ke-Wei Xu,et al.  The structural, electronic and magnetic properties of quaternary Heusler alloy TiZrCoIn , 2016 .