Electronic properties of Hf2X intermetallic compounds (X = Al, Si, Ni, Ga and Ge)

Using ¹⁰⁰Pd/¹⁰⁰Rh probes, perturbed angular correlation measurements were performed to study Pd-related defects in Si as a function of dopant concentration and dopant type. Pd-vacancy and Pd-B complexes were identified by their characteristic electric field gradients in highly doped n- and p-type Si, respectively. Both pairs exhibited a T^3/2 temperature dependence of their electric field gradients.     

Effect of high pressure on polymorphic phase transition and electronic structure of XAs (X=Al,Ga, In)

The structural and electronic properties of XAs (X = Al, Ga, In) under pressure have been investigated using ab-initio pseudo-potential approach within local density approximation in B3→B1→B2 phases. The values of phase transition pressures show reasonably good agreement with the experimental data and better than others. The B1→B2 phase transition in InAs is not seen. The volume collapse computed from equation of state (EOS) is found to be in good agreement with the experimental values. Under ambient conditions, the energy of B3 phase is lowest as compared to other phases, while at high pressures beyond B1→B2 phase transition, the energy of B2 phase is found to be lower than that of B1 phase showing correct stability of the phases. There is relatively smaller enthalpy associated with B3→B1 transition as compared to B3→B2 transition. The electronic structures have also been computed at different pressures. We have also reported the effect of pressure on energy gap and valence band width.     

Magnetic phase transitions in RMnGe (R=Tb, Dy) compounds induced by high magnetic fields

Magnetization isotherms for polycrystalline TbMnGe and DyMnGe compounds were measured at the temperature 4.2 K in pulsed magnetic fields (up to 360 kOe). The received isotherms demonstrate the appearance of metamagnetic transitions at low temperatures. Both compounds crystallize in the orthorhombic TiNiSi-type structure. It was found that the magnetic phase transitions with a destruction of ferrimagnetic spiral structure occur in the TbMnGe and DyMnGe compounds in high magnetic fields. An attempt was undertaken to explain the nature of these transitions using the results of the powder neutron diffraction and the qualitative estimation of the exchange interaction values on the basis of the molecular field theory.     

Er3(Fe,Co, M)29化合物(M=Cr,V, Ti,Mn, Ga,Nb)的结构与磁性

合成了Er_３Fe_29-x-yCo_xM_y化合物(M=Cr, V, Ti, Mn, Ga, Nb )并用x射线衍射和磁测量等手段研究了它们的结构和磁性. 发现Fe基Er_３(Fe,M)_２９化合物结晶成哑铃对Fe-Fe无序替代的Th₂Ni₁₇型结构(P6₃/mmc空间群)而不能形成Nd₃(Fe,Ti)_２９型结构，因此其化学式也可以用Er_2－n(Fe,M)_17+2n (n=0.2)表示. 当Er_３Fe₂₉化合物中部分Fe原子被M原子所取代时，其居里温度均有一定程度的提高. 所有Er_３(Fe,M)_２９化合物在室温均为易面型各向异性. 当Er_３(Fe,M)_２９ (M=Cr, V)中的部分Fe原子被Co原子取代且Co原子数与Fe原子数达到一定比值时，得到一个单斜结构的新相. 磁测量表明Er_３Fe_19.5Co₆V_3.5在室温可能为单轴各向异性，在162K出现自旋重取向，其各向异性由易轴型变为易面型. 在5K下于难磁化方向磁化时观察到一个一级磁化过程(FOMP). 关键词： 稀土金属间化合物 晶体结构 磁晶各向异性     

Pressure tuned ferromagnetism in CeRu(2)M(2)X (M = Al, Ga; X = B, C)

The temperature (T)-pressure (P) phase diagrams are reported for the tetragonal layered compounds CeRu(2)Al(2)B, CeRu(2)Ga(2)B, and CeRu(2)Ga(2)C, studied by magnetization, specific heat and electrical resistivity. These systems exhibit localized 4f magnetic ordering with ferromagnetic ground states at T(C)?=?12.8?K, 16.3?K, and 17.2?K, respectively. Chemical and applied pressure both increase T(C) in a similar manner. The evolution of properties with chemical and applied pressure suggests that these phase diagrams may be connected in a Doniach-like picture where CeRu(2)Al(2)B is furthest from the possible quantum phase transition and CeRu(2)Ga(2)C is the nearest.     

Crystal structures,phase relationships,and magnetic phase transitions of R_5M_4 compounds (R = rare earths,M = Si,Ge)

Our recent studies of the crystal structures, phase transitions, and magnetic properties of intermetallic compounds R5M4 (R = rare earths; M = Si, Ge) are reviewed briefly. First, crystal structures, phase relationships, and magnetic properties of several 5:4 compounds, including Nd5Si4xGex , Pr5Si4xGex, Gd5xLaxGe4,La5Si4, and Gd5Sn4 , are presented. In particular, the canted spin structures as well as the magnetic phase transitions in Pr5Si2Ge2 and Pr 5 Ge 4 investigated by neutron powder diffractions and small-angle neutron scattering are reviewed. Second, the crystal structures and magnetic properties of the most studied compounds Gd5(Si,Ge)4 are summarized. The focus is on the parent compound Gd5Ge4 , which is an amazing material exhibiting magnetic anisotropy, angular dependent spin-flop transition, metastable magnetic response, Griffiths-like phase, thermal effect under pulsed fields, antiferromagnetic and ferromagnetic resonances, pronounced effects of impurities, and high-field induced magnetic transitions.     

Pressure-induced phase transitions in the ZrXY (X= Si,Ge, Sn;Y= S,Se, Te) family compounds

Pressure is an effective and clean way to modify the electronic structures of materials, cause structural phase transitions and even induce the emergence of superconductivity. Here, we predicted several new phases of the ZrXY family at high pressures using the crystal structures search method together with first-principle calculations. In particular, the ZrGeS compound undergoes an isosymmetric phase transition from P4/nmm-I to P4/nmm-II at approximately 82 GPa. Electronic band structures show that all the high-pressure phases are metallic. Among these new structures, P4/nmm-II ZrGeS and P4/mmm ZrGeSe can be quenched to ambient pressure with superconducting critical temperatures of approximately 8.1 K and 8.0 K, respectively. Our study provides a way to tune the structure, electronic properties, and superconducting behavior of topological materials through pressure.     

Electrical transport and magnetic ordering in R 2Ti3Ge4 (R=Dy, Ho and Er) compounds

New R ₂Ti₃Ge₄ (R=Dy, Ho and Er) intermetallic compounds have been synthesized and characterized by X-ray diffraction and low temperature ac magnetic susceptibility, electrical resistivity and thermoelectric power measurements were carried out. The compounds crystallize in the parent, Sm₅Ge₄-type orthorhombic structure (space group Pnma) and lanthanide contraction is observed as one moves along the rare-earth series. The changeover from paramagnetic to antiferromagnetic phase happens at low temperatures and the ordering temperature scales with the de Gennes factor. The electrical resistivity is metallic with a negative curvature above 100 K. Thermopower displays a weak maximum at temperatures less than 50 K signifying the possible phonon and magnon drag effects.     

FeMnP_(1-x)T_x(T=Si,Ga,Ge)系列化合物机械性能的第一性原理研究

以密度泛函理论为基础,使用投影缀加波方法、VASP程序包研究了FeMnP_(1-x)T_x(T=Si,Ga,Ge)化合物的力学性质,结果表明FeMnP_(1-x)Ga_x化合物的晶格参数、弹性常数和电子结构与FeMnP_(1-x)Ge_x化合物比较接近,同时该化合物在力学上稳定,是预期具有较大的磁熵变和高磁热效应的材料.依据Pugh判据,FeMnP_(0.67)T_(0.33)(T=Si,Ga,Ge)化合物具有良好的延展性,三者之中FeMnP_(0.67)Ga_(0.33)韧性最好,FeMnP_(0.67)Si_(0.33)韧性相对较差,说明Ga替代P可改善此类化合物的机械性能.最后从化合物体系电子总态密度随不同掺杂T原子的演化规律解释了自洽计算得到的弹性常数的变化规律.     

Pressure–temperature studies on conductivity of TlX(X=Cl,Br,I) compounds:: I: phase diagram. II: ionic mobility

We have measured the conductivity σ of TlX(X=Cl, Br, I) compounds up to 5.3 GPa and between 300–823 K. The σ–T dependence for all compounds can be divided into three distinct regions: (i) low temperature (LT), <400 K, with unusual negative σ–T dependence, (ii) intermediate temperature (IT), 400<650 K, with positive σ–T dependence and (iii) high temperature (HT), T>650 K, with positive σ–T dependence. The σ–T isobars were used to construct the T–P solid phase diagram for each compound. The LT region data indicate a new meta-stable phase in the 1.0–3.5 GPa range. The LT→IT transition is characterized by an inverse σ–T dependence followed by normal Arrhenius behavior up to and including the HT region. The extrapolation to 1 atm of the P-dependent boundary between IT and HT regions above 3 GPa for each compound in the P–T plot yields a value close to its respective normal (1 atm) T_melt suggesting a solid order–disorder transition type paralleling -AgI behavior. The abrupt drop in conductivity in the LT region for P between 2.5–4.1 GPa of all compounds is at variance with the Arrhenius behavior observed for unperturbed ion migration implying the appearance of a second factor overriding the Arrhenius temperature dependence. Normal Arrhenius σ–T dependence prevails in both IT and HT regions with Q_c values of 85–100 kJ mol⁻¹ and 50–75 kJ mol⁻¹, respectively. The higher conductivities at 0.4 GPa for TlBr and TlI relative to their 1 atm data and the increasing σ with P are in strong contrast to the normal σ-P behavior of TlCl. The dependence of activation volume ΔV^‡ on T for TlCl, i.e. ΔV^‡>0, shows abnormally high values with a maximum at 500 K for P<3.0 GPa but reasonable ΔV^‡ values appear above 3.0 GPa. The ΔV^‡–T dependence for both TlBr and TlI with ΔV^‡<0 is incompatible with an ion transport mechanism suggesting an electronic conduction process and implying an ionic–metallic transition at higher pressures. These contrasting conductivity features are discussed and interpreted in terms of electronegativity differences and bonding character rather than structure.     

Al_3X(X=Zr、Ti、Ce、Er)化合物的第一性原理研究

基于密度泛函理论的第一性原理计算方法,对Al_3X(X=Zr、Ti、Ce、Er)化合物生成焓、结合能、态密度、力学性能进行了计算.生成焓、结合能的计算结果表明:Al_3X(X=Zr、Ti、Ce、Er)化合物中,Al_3Zr最易形成,Al_3Ce则最难形成,计算所得的结合能均为负值,化合物具有热力学稳定性,其中Al_3Zr的热力学稳定性最好,Al_3Er则最差.态密度结果分析:Al_3X(X=Zr、Ti、Ce、Er)化合物在费米能级处态密度不为0,表现出金属特性,通过赝能隙大小判断出它们的共价性具有如下关系:Al_3ZrAl_3TiAl_3CeAl_3Er,这与Al-3s、3p电子分别与Zr-4d,Ti-3d,Ce-5d、4f,Er-4f轨道电子具有较为明显的轨道杂化作用有关.力学性能计算结果表明:Al_3Ti、Al_3Zr抵抗体积变形、剪切变形的能力、刚度较Al_3Er、Al_3Ce大.由于Al_3Zr、Al_3Ti、Al_3Ce、Al_3Er具有一定共价性,共价键为方向性键,不利于塑性变形,因此它们均表现为脆性材料. Al_3Zr、Al_3Ti、Al_3Ce、Al_3Er本征维氏硬度大小排序为:Al_3TiAl_3ZrAl_3ErAl_3Ce.     

Magnetic ground state of UCu2X2 (X=Si,Ge) from first principles

The electronic and magnetic structures of UCu₂X₂ germanide and silicide are revisited in view of existing controversy from experimental findings. From self-consistent calculations carried out within the local spin density functional theory using the augmented spherical wave method, the ground state is found to be ferromagnetic within simple and super cell setups. An analysis of the density of states and the chemical bonding shows the dominant role of Cu₂Ge₂-nearly planar like entities within the crystal lattice.     

Electronic properties of HfXY intermetallic compounds (X = Si, Ge; Y = S, Se, Te)

Muonium, with a positive muon as the nucleus is considered a light isotope of hydrogen displaying a close chemical analogy to this atom. It offers a unique opportunity to study the behaviour of hydrogen in diamond at very low concentrations. The mass difference, however, implies that dynamical effects will be distinct. The bond centred muonium (Mu _BC ) state in diamond is easily observed and there is a very good correlation between theoretical and experimental hyperfine parameters (Schneider et al., Phys. Rev. Lett. 71(4):557–560, 1993). Curiously, despite its predicted stability, the bond centred hydrogen state has not yet been observed in diamond. Following the discovery of hydrogen dopant states in certain wide band gap metal oxides, and the possibility of hydrogen related molecular dopants in diamond, the study of hydrogen in diamond is important. Although it is evident from its hyperfine parameters that Mu _BC is not a shallow donor, the question still arises as to where the Mu _BC state in diamond might lie in the band gap. Accordingly, measurements of the high temperature stability of Mu _BC have been performed in a search for its possible ionization. The results are consistent with such an ionization, as the disappearance of Mu _BC polarisation (setting in near 1000 K) is correlated with the slight increase in the population of the diamagnetic μ⁺ species.     

Density functional theory investigation on lattice dynamics,elastic properties and origin of vanished magnetism in Heusler compounds CoMnVZ (Z= Al,Ga)

The lattice dynamics, elastic properties and the origin of vanished magnetism in equiatomic quaternary Heusler compounds CoMnVZ (Z=Al, Ga) are investigated by first principle calculations in this work. Due to the similar constituent atoms in CoMnVAl and CoMnVGa compounds, they are both stable in LiMgPdSn-type structure with comparable lattice size, phonon dispersions and electronic structures. Comparatively, we find that CoMnVAl is more structurally stable than CoMnVGa. Meanwhile, the increased covalent bonding component in CoMnVAl enhances its mechanical strength and Vickers hardness, which leads to better comprehensive mechanical properties than those of CoMnVGa. Practically and importantly, structural and chemical compatibilities at the interface make non-magnetic semiconductor CoMnVAl and magnetic topological semimetals Co₂MnAl/Ga more suitable to be grown in heterostructures. Owing to atomic preferential occupation in CoMnVAl/Ga, the localized atoms Mn occupy C (0.5, 0.5, 0.5) Wyckoff site rather than B (0.25, 0.25, 0.25) and D (0.75, 0.75, 0.75) Wyckoff sites in LiMgPdSn-type structure, which results in symmetric band filling and consequently drives them to be non-magnetic. Correspondingly, by tuning localized atoms Mn to occupy B (0.25, 0.25, 0.25) or/and D (0.75, 0.75, 0.75) Wyckoff sites in off-stoichiometric Co-Mn-V-Al/Ga compounds and keeping the total valence electrons as 24, newly compensated ferrimagnetic compounds are theoretically achieved. We hope that our work will provide more choices for spintronic applications.     

Magnetic hyperfine fields in Heusler alloys Co YZ (Y=Ti,Zr; Z=Al,Ga,Sn)

Magnetic hyperfine fields (mhf) acting on Ta at the Ti and Zr sites have been measured in Heusler alloys Co₂TiAl(Ga,Sn) and Co₂ZrAl(Sn) by the TDPAC technique utilizing the 133–482 keV gamma cascade in¹⁸¹Hf. Curie temperatures of all the alloys have also been measured using a vibrating sample magnetometer. Present data together with the existing results on the Co₂HfAl(Ga,Sn) are discussed and compared with the mhf systematics in Heusler alloys.work partially supported by CNEN and CNPq     

A first-principles study on the lower-valence coexisting Cr2TiX (X=Al, Ga, Si, Ge, Sn, Sb) Heusler alloys

The electronic, magnetic, and bonding properties of the Cr₂TiX (X=Al, Ga, Si, Ge, Sn, Sb) Heusler alloys have been investigated using first-principles calculations. The results show that Cr₂TiSb exhibits a half-metallic nature and Cr₂TiGa and Cr₂TiSn exhibit a nearly half-metallic nature. From analysis of the density of states and the electron density difference along the Ga→Sn→Sb series for sp atoms, we found that the Cr-Ti bond demonstrates covalent character with more or less the ionic and metallic nature. In addition, the Cr-Ti bonding strength increases along this series. All the compounds have a negative total magnetic moment, most of which are confined to the Cr atoms. There exists a 1.0μ_B increasing trend of the total moment along the III→IV→V main group for sp atoms, and only the total moment of Cr₂TiSb coincides well with the Slater-Pauling behavior.