Structural distortion in the primitive cubic phase of the superconducting/magnetic ternary rare-earth rhodium stannides

A structural distortion in the primitive cubic phase of the SnM₃Rh₄Sn₁₂ compounds with M = La, Ce, Pr, Nd, Sm, and Gd has been detected by electron diffraction and studied by X-ray diffraction. On the contrary, no distortion has been detected for the compounds with M = Eu, Yb, Ca, Sr, and Th. The La, Yb, Ca, Sr, and Th compounds become superconductors with T_c ranging between 8.7 K and 1.9 K, whereas those of Eu and Gd have a magnetic transition at about 11 K. Long exposure (200 hrs.) precession photographs revealed the existence of superstructure spots which can be indexed either on a body-centered cubic cell with a_I = 2a_cp or on a tetragonal cell with a_T = ∫2 a_cp and c_T = c_cp. In this latter case the sample must be considered as twinned and the extra spots would come from three different individuals each having the tetragonal axis along one of the three cubic fourfold axes. However, electron microscope photographs have failed so far to reveal the existence of domains. From the systematic absences it has been determined that the cubic distortion belongs to space group I2₁3 while the tetragonal one to space group P4₂22. The main effect of the distortion is the lowering of the site symmetries which favors the disorder between the cationic tin and the M atoms. The size of these latter atoms does not seem to be an important factor for the distortion. The only feature which separates the distorted compounds from the undistorted ones is the valence of the M atoms. However, no explanation can be offered why the valence plays an important role for the distortion.     

Heusler合金Pd2 CrAl四方变形、磁性及弹性常数的第一性原理计算

采用基于密度泛函理论的投影缀加波方法研究了Heusler合金Pd₂CrAl的四方变形、磁性和弹性常数. 四方变形中,Pd₂CrAl在c/a≈1.20处出现总能的局域最小值,对应一个稳定的马氏体. Pd₂CrAl的L2₁结构和四方结构的单胞总磁矩分别为3.825μ_B和3.512μ_B. 在这两种结构中Cr原子均是Pd₂CrAl总磁矩的主要贡献者,Pd和Cr原子间存在很强的杂化作用,Cr的3d电子的t_2g和e_g两个亚能带是Pd₂CrAl磁性的主要来源. 弹性常数的计算结果显示,Pd₂CrAl的L2₁结构和四方结构的弹性常数均满足相应结构的稳定性判据. 关键词： Heusler合金 四方变形 磁性 弹性常数     

Low-temperature structural phase transitions of TbB4 and ErB4 studied by high resolution X-ray diffraction and profile analysis

The isostructural rare earth tetraborides TbB₄ and ErB₄ of tetragonal space group P4/mbm undergo structural phase transitions to orthorhombic symmetry around T = 80 K and T = 15 K, respectively. The lattice distortions have been investigated by individual peak profile analysis performed on high-precision X-ray data. The experimental and analytical processing is outlined. The deviations from a tetragonal cell at 4.2 K are 2 × 10⁻² Å for TbB₄ and 3 × 10⁻³ Å for ErB₄. The relative volume change between 300 and 4.2 K is less than 10⁻³ in the TbB₄ lattice and 2.3 × 10⁻³ in ErB₄.The tetragonal to orthorhombic distortions are discussed in the context of the antiferromagnetic phase transitions of TbB₄ at T_N = 43 K and of ErB₄ at T_N = 13 K. The relationship between the structural and magnetic phase transitions differs for the two compounds. In TbB₄, the structural transition, which occurs at a definitely higher temperature than the magnetic ordering, is assumed to be driven by a strong electron-lattice coupling or by an electronic quadrupole-quadrupole interaction. In ErB₄, the structural distortion is attributed to magnetostrictive effects occurring simultaneously with the magnetic ordering process.     

Magnons and phonons in antiferromagnetic CeMg compound

The magnon dispersion curves in the antiferromagnetic phase and the acoustic phonon dispersion in the paramagnetic phase of CeMg compound have been investigated. The magnetic moment and the tetragonal distortion are measured versus temperature. Their variations are consistent with the occurrence of a highly magnetostrictive first-order transition at T_N = 19.5 K. Transverse magnetic excitations associated to transitions between two sublevels of the Г₈ crystal field ground state were measured along the main lines of the Brillouin zone. There is a large anisotropy of the dispersion depending whether the wavevector is parallel or perpendicular to the fourfold axis of the tetragonal cell. This dispersion can be well described by means of a dynamical susceptibility model in which only a few interactions occur.     

Ferromagnetism in the high-pressure phases of (GaSb)1−x Mnx

The electrophysical and magnetic properties of recently discovered high-pressure phases in the GaSb-Mn system with simple cubic and tetragonal structures have been examined. It has been shown that samples with the primitive cubic structure for low temperatures are in the ferromagnetic state and the Curic temperature depends on the initial manganese content and reaches T _c = 280 K for x = 0.6. It has been shown that these samples for a manganese content x ≤ 0.5 are in the semiconducting state with large impurity conduction and pass to the metallic state as x increases. The GaSbMn phase with the tetragonal structure has ferromagnetic properties up to temperatures of T ～450 K (at which the phase begins to decay) and exhibits metallic properties. The magnetization at T = 77.3 K is equal to M = 0.58 μ_B and 0.28 μ_B per manganese ion for the simple cubic and tetragonal phases, respectively.     

Heat capacity of Heusler alloys: Ferromagnetic Ni2MnSb,Ni2MnSn,NiMnSb and antiferromagnetic CuMnSb

We report the results of the investigation of the specific heat of the ferromagnetic Heusler Ni₂MnSn, Ni₂MnSb, NiMnSb and antiferromagnetic CuMnSb alloys. The low-temperature behaviour of the specific heat may be described as C=γT+βT³ for ferromagnetic compounds and as C=γT+δ T²+βT³ for antiferromagnetic CuMnSb. The values of the density of states from the heat capacity measurements are higher than those from electronic band structure calculations. Debye temperatures are in a good agreement with those obtained from thermal expansion measurements. The Grüneisen parameter is calculated for Ni₂MnSn and CuMnSb from the magnetic contribution to the specific heat in the vicinity of T_C or T_N.     

Effect of hydrostatic pressure on the Curie temperature of the Heusler alloys Ni2MnZ(Z = Al,Ga, In,Sn and Sb)

The pressure derivative of the Curie temperature dT_c/dp of the Heusler alloys Ni₂MnZ(Z = Al, Ga, In, Sn and Sb) has been obtained from the results of temperature dependence of initial permeability under pressure up to about 6 kbar. For all alloys the Curie temperatures increase linearly with increasing pressure at the rate of dT_c/d_p: +0.7 K/kbar for Ni₂MnAl, +1.0 K/kbar for Ni₂MnGa, +0.9 K/kbar for Ni₂MnIn, +1.4 K/kbar for Ni₂MnSn and +4.1 K/kbar for Ni₂MnSb. On the basis of these results, the interatomic dependence of the exchange interaction for Heusler alloys is discussed. The magnetic susceptibilities of those alloys are also reported.     

Electric field gradients and band structure for V3Si

The electric field gradient (e.f.g.) tensor measured for V₃Si is analysed in terms of the electronic band structure. This crystal undergoes a martensitic transformation at T_m = 21.3°K. Above T_m the crystal is cubic and the point symmetry of the vanadium atoms is tetragonal. Below T_m the crystal becomes tetragonal and nuclei which sit on chains orthogonal to the axis of symmetry “see” orthorhombic neighbourhood. The experimental data include: (i) The value of the axial part of the e.f.g. (q) measured in the cubic phase, (ii) The asymmetry part of the e.f.g. tensor measured in a single crystal below T_m (iii) The difference of q measured for orthogonal chains in the tetragonal phase. All this data could not be explained by the well-known model of Watson-Gossard and Yefet. Here, a full analysis is given, in terms of an approximate LCAO band structure calculation. It is found that assuming the inaccuracies of the calculated band structure are at most 50 m Ry, the peak in the density of states which “falls” on E_F is X₃ (δ₂ + π). In this case all the experimental data may be explained to within an accuracy of a factor of 2 to 3.     

Magnetic structure of YMn12

YMn₁₂ crystallizes in the I₄/mmm tetragonal body-centred structure. Neutron diffraction experiments give evidence for an antiferromagnetic structure (T_N = 120 K) in the tetragonal cell. The magnetic structure has been determined with the help of group theory. The mean Mn magnetic moment is 0.4μ_B. In spite of the non-colinear arrangement of magnetic moments strong negative anisotropic interactions are evidenced. As it is observed in pure Mn and in rare earth-Fe compounds, these interactions are strongly distance dependent.     

Magnetic properties of the intermetallic compounds Y15Fe77−xTxB8 (T = Mn,Co, Ni,x = 7, 17)

Magnetic properties of the compounds Y₁₅Fe_77−xT_xB₈, where T stands for Mn, Co or Ni and x equals 7 or 17 were investigated within the temperature range 80 to 650 K. X-ray diffraction yielded a tetragonal structure of Nd₂Fe₁₄B type for all samples. The compounds appeared ferromagnetic: substitution of Mn or Ni for Fe leads to decrease of the Curie temperature and magnetization, while an increase of both quantities was observed for T = Co.     

X-ray investigations of the cubic to tetragonal phase transition in CsCaCl3 at Tc = 95 K

Some new crystallographic data on the cubic to tetragonal phase transition at T_c = 95 K in CsCaCl₃ allow us to infer the space group D¹⁸_4h for the low temperature phase connected with alternate rotations of the CaCl₆ along 〈0 0 1〉 directions. From the relative distortion (c-a)/a we estimate the rotation angle which is the order parameter of the transition, smaller than in other chloride perovskites as CsPbCl₃ and CsSrCl₃.     

Magnetic moments in heusler alloys

The Heusler alloys are a series of local moment ferromagnets of composition X₂MnY, with a magnetization of ～4mu_B per Mn atom. Magnetic measurements on the alloy series Ni₂Mn_xT_1?xSn, where T is Ti, V or Cr, indicate that the T site moment changes from ?mu_B (for Ti), through zero (for V), to ⁺mu_B (for CR). A simple physical interpretation is proposed for this sign change in the present work. This approach facilities the interpretation of several other features observed in Heusler alloys.     

On the nature of a new phase transition in α-MnS

Magnetic-susceptibility and X-ray-diffraction data of polycrystalline and oriented single crystal α-MnS reveal a new phase transition at T_tr = 131 K below the Néel temperature T_N = 148 K. The phase transition is characterized by an abrupt inversion of the rhombohedral distortion of the f.c.c. lattice along [111]. At T_tr there is a discontinuous change in the susceptibility of single crystals.     

Electronic structure and half-metallicity of the new Heusler alloys PtZrTiAl,PdZrTiAl and Pt0.5Pd0.5ZrTiAl

The electronic structure and magnetic properties of the PtZrTiAl, PdZrTiAl and Pt_0.5Pd_0.5ZrTiAl Heusler alloys were investigated using the full-potential linearized augmented plane wave (FPLAPW) within the generalized gradient approximation (GGA). For the PtZrTiAl, and PdZrTiAl alloys, the results showed that these Heusler alloys were stable in the Type I structure. The (Pt, Pd)ZrTiAl Heusler alloys are found to exhibit half-metallic ferromagnetism for both the Type I and Type II structure. The total magnetic moments of the PtZrTiAl and PdZrTiAl alloys were obtained to be 3 μ_B per formula unit, which are in agreement with the Slater-Pauling rule m_tot = (Nv ? 18). The half-metalliciy characteristic exists in the relatively wide ranges of 6.06–6.78 Å, and 6.13–6.73 Å for the PtZrTiAl and PdZrTiAl alloys, respectively. To complete the fundamental characteristics of these alloys, Pt_0.5Pd_0.5ZrTiAl is predicted to be a half-metallic ferromagnet with an energy gap of 0.90 eV in the minority spin and a complete spin polarization at the Fermi level. These new Heusler alloys may become ideal candidate material for future spintronic applications.     

The squared modulated magnetic structure of HoRu2Ge2

The holmium ions order antiferromagnetically in the ternary tetragonal compound HoRu₂Ge₂, at the Néel temperature T_N = 20 K. This compound exhibits a squared modulated structure with a propagation vector k = [0.2216, 0.0111, 0.0] with a holmium magnetic moment of 6.6μ_B, parallel to the c-axis of the crystal. Crystal field calculation show that the tetragonal axis of HoRu₂Ge₂ is the easy axis.     

Determination of the normal and anomalous hall effect coefficients in ferromagnetic Ni50Mn35In15 − x Si x Heusler alloys at the martensitic transformation

The magnetization, the electrical resistivity, the magnetoresistance, and the Hall resistivity of Ni₅₀Mn₃₅In_{15 ? x} Si _x (x = 1.0, 3.0, 4.0) Heusler alloys are studied at T = 80-320 K. The martensitic transformation in these alloys occurs at T = 220?C280 K from the high-temperature ferromagnetic austenite phase into the low-temperature martensite phase having a substantially lower magnetization. A method is proposed to determine the normal and anomalous Hall effect coefficients in the presence of magnetoresistance and a possible magnetization dependence of these coefficients. The resistivity of the alloys increases jumpwise during the martensitic transformation, reaches 150?C200 ??? cm, and is almost temperature-independent. The normal Hall effect coefficient is negative, is higher than that of nickel by an order of magnitude at T = 80 K, decreases monotonically with increasing temperature, approaches zero in austenite, and does not undergo sharp changes in the vicinity of the martensitic transformation. At x = 3, a normal Hall effect nonlinear in magnetization is detected in the immediate vicinity of the martensitic transformation. The temperature dependences of the anomalous Hall effect coefficient in both martensite and austenite and, especially, in the vicinity of the martensitic transformation cannot be described in terms of the skew scattering, the side jump, and the Karplus-Lutinger mechanisms from the anomalous Hall effect theory. The possible causes of this behavior of the magnetotransport properties in Heusler alloys are discussed.     

Tetragonal distortion of InAsPSb film grown on InAs substrate studied by Rutherford backscattering/channeling and synchrotron X-ray diffraction

Rutherford backscattering/channeling spectrometry and synchrotron X-ray diffraction are employed to characterize the structural properties of the InAsPSb epilayer grown on the InAs substrate. The results indicate that a 975-nm thick InAs_0.668P_0.219Sb_0.113 layer has a quite good crystalline quality (χ_min=6.1%). The channeling angular scan around an off-normal 〈1 1 1〉 axis in the (0 1? 1) plane of the sample is used to determine the tetragonal distortion e_T, which is caused by elastic strain in the layer. The results show that the InAsPSb layer is subjected to an elastic strain at the interfacial layer, and the strain decreases gradually moving towards the near-surface layer. It is expected that an epitaxial InAsPSb layer with the thickness of around 1700 nm will be fully relaxed (e_T=0). The magnitude difference of e_T deduced from angular scans and X-ray diffraction implies some structure (like dislocations) may play a role.     

The heat capacity of the layer compounds (CH3CH2CH2NH3)2MnCl4 and (CH3CH2CH2NH3)2CdCl4 from 10 K TO 300 K

The heat capacity of the layer compounds tetrachlorobis (n-propylammonium) manganese II and tetrachlorobis (n-propylammonium) cadmium II, (CH₃CH₂CH₂NH₃)₂MnCl₄ and (CH₃CH₂CH₂NH₃)₂CdCl₄ respectively, has been measured over the temperature range 10 K ?T ? 300 K.Two known structural phase transitions were observed for the Mn compound in this temperature region: at T = 112.8 ± 0.1 K (ΔH_t= 586 ± 2 J mol^?1; ΔS_t = 5.47 ± 0.02 J K^?1mol^?1) and at T =164.3 ± (ΔH_t = 496 ± 7 J mol^?1; ΔS_t =3.29 ± 0.05 J K^?1mol^?1). The lower transition is known to be from a monoclinic structure to a tetragonal structure, while the upper is from the tetragonal phase to an orthorhombic one. From comparison with the results for the corresponding methyl Mn compound it is deduced that the lower transition primarily involves changes in H-bonding while the upper transition involves motion in the propyl chain.A new structural phase transition was observed in the Cd compound at T= 105.5 ± 0.1 K (ΔH_t= 1472.3 ± 0.1 J mol^?1; ΔS_t = 13.956 ± 0.001 J K^?1mol^?1), in addition to two transitions that have been observed previously by other techniques. The higher of these transitions(T = 178.7 ± 0.3 K; ΔH_t = 982 ± 4 J mol^?1 ΔS_t = 6.16 ± 0.02 J K^? mol^?1) is known to be between two orthorhombic structures, while the structural changes at the lower transition (T= 156.8 ± 0.2 K; ΔH_t = 598 ± 5 J mol^?1, ΔS_t = 3.85 ± 0.03 J K^?1 mol^?1) and at the new transition are not known. It is proposed that these two transitions correspond respectively to the tetragonal to orthorhombic and monoclinic to tetragonal transitions in the propyl Mn compounds.In addition to the structural phase transitions (CH₃CH₂CH₂NH₃)₂MnCl₄ magnetically orders at t? 130 K. The magnetic contribution to the heat capacity is deduced from the heat capacity of the corresponding diamagnetic Cd compound and is of the form expected for a quasi 2-dimensional Heisenberg antiferromagnet.     

The effect of anti-site disorder and tetragonal distortion on the electronic structure of Ti2VSb

The theoretical study published on Zhang et al. (2018) [8] has predicted that Hg₂CuTi-type Ti₂VSb is a fully compensated ferrimagnetic semiconductor. In this work, the effect of the anti-site disorder and the tetragonal distortion on the electronic structure of Ti₂VSb has been investigated using first-principles calculations. The calculated results indicate that the fully compensated ferrimagnetic semiconductor (FCFS) property of Ti₂VSb is sensitive to the tetragonal distortion and FCFS property can be maintained only when the c/a ratio is in the range of 0.95–1.04. When the c/a ratio is not in this range, Ti₂VSb is firstly transformed into a fully compensated ferrimagnetic half metal and then gradually transformed into a normal ferrimagnetic metal. And it becomes a nearly fully compensated ferrimagnetic spin-gapless semiconductor when 25% content of Ti(A) atoms exchange their place with V atoms.     

Resistivity and magnetic susceptibility of superconducting and non-superconducting ErBa2Cu3O7−y

The oxide ErBa₂Cu₃O_7−y has been obtained in the orthorhombic and the tetragonal forms by suitable heat treatments. The orthorhombic form is metallic and superconducting with T_c=88 K while the tetragonal form has high resistance and is non-superconducting. Magnetic studies on both types of compounds reveal that the rare earth ion moment is very close to its free ion value independent of the structure. In the tetragonal compound, deviations in the susceptibility from the Curie-Weiss behavior are noted at low temperatures which may be due to the effect of crystalline electric fields.