Tetragonal distortion for AIBIIICVI2 chalcopyrite compounds

Pauli-force constants and Simons-Bloch radii for the atoms of groups IB, III and VI are reported. The latter have been used to define a dimensionless quantity ΔX_ch which is found to be correlated in an analytical way with the observed tetragonal distortion δ of A^IB^IIIC^VI₂ type chalcopyrite compounds.     

Bond ionicity and susceptibility in aIbIIIc2VI compounds

The electronic susceptibilities, energy gaps and the bond ionicities of some A^IB^IIIC₂^VI chal-copyrite compounds have been calculated from their plasmon energy. The effect of delocalization of noble metal d-electrons has been taken into account while calculating these parameters in the case of the A^I-C^VI bond. A comparison is made between the present results and the results of previous calculations.     

Raman scattering study of pressure-induced phase transitions in AIIB2IIIC4VI defect chalcopyrites and spinels

A^IIB₂^IIIC₄^VI defect chalcopyrites (DC) and spinels were investigated by Raman scattering spectroscopy under hydrostatic pressure up to 20 GPa. All these compounds were found to undergo a phase transition to a Raman inactive defect NaCl-type structure. The phase transition is reversible for spinels and irreversible for DC. From the analysis of the pressure behavior of Raman-active modes, it was concluded that the phase transition from spinel to NaCl-type structure is direct in MnIn₂S₄ and CdIn₂S₄, while it occurs via an intermediate LiVO₂-type NaCl superstructure in MgIn₂S₄. The observed differences in the pressures and the paths of the pressure-induced phase transitions in A^IIB₂^IIIC₄^VI compounds are discussed.     

The theory of infrared dispersion of light in crystals with chalcopyrite lattice

The low-frequency dielectric tensor is calculated for A^IIB^IVC ₂ ^V and A^IB^IIIC ₂ ^VI crystals in terms of the long-wave frequencies of lattice vibrations, corresponding to various orientations of the wave vector. The qualitative shape of the spectrum of mechanical polaritons is obtained. The coefficient of light reflection is calculated as a function of the frequency and direction of propagation for a CdGeP₂ crystal.Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 6, pp. 39–43, June, 1978.     

Magnetic and Mössbauer spectra observed for mixed-metal magnets NBu4 {\bf Fe}^{\bf II}_{\bf n}MA II 1 − n [FeIII(OX)3] (MA=Mn, Fe)

Mixed-metal molecular-based magnets NBu₄ ${\rm Fe}^{\rm II}_{\rm n}$ M_A ^II _1???n[Fe^III(OX)₃] (M_A=Mn, Fe) were investigated by magnetic and Mössbauer measurements. The magnetic susceptibility of NBu₄ ${\rm Fe}^{\rm II}_{0.07}{\rm Mn}^{\rm II}_{0.93}$ [Fe^III(OX)₃] can be fitted to a Curie-Weiss law with a Weiss paramagnetic Curie temperature of θ?=??114.76 K. The negative Weiss constant indicates an intramolecular antiferromagnetic coupling interaction between the adjacent Fe(II) and Fe(III) ions through the oxalate bridge. In the complex NBu₄Fe^II[Fe^III(OX)₃], the Mössbauer results indicate that the Fe^II and Fe^III sublattices experience spontaneous magnetizations. The compound contains two different spin carriers; i.e. Fe^II(S = 2), Fe^III(S = 5/2). Two magnetic sublattices are defined. The appearance of nuclear Zeeman splittings suggests that long range magnetic ordering takes place below 50 K.     

On kinetic phenomena in semiconducting compounds of AIBIIIC2 VI type with chalcopyrite lattice

A four-ellipsoid model of the vertex of the valence band, proposed earlier for some semiconducting compounds of type A^IB^IIIC₂ ^VI, is examined. The anisotropy of the galvano- and thermomagnetic effects is studied under the assumption of an anisotropic relaxation time and the presence of one scattering mechanism.Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 7, pp. 46–51, July, 1973.     

Cohesive energy of zincblende (A<Superscript>III</Superscript>B<Superscript>V</Superscript> and A<Superscript>II</Superscript>B<Superscript>VI</Superscript>) structured solids

In this paper we present an expression relating the cohesive energy (E _coh in kcal/mol) of A^IIIB^V and A^IIB^VI semiconductors with the product of ionic charges (Z ₁ Z ₂) and nearest-neighbour distance d (Å). The cohesive energy values of these solids exhibit a linear relationship when plotted on a log-log scale against the nearest-neighbour distance d (Å), but fall on different straight lines according to the ionic charge product of the solids. A good agreement has been found between the experimental and calculated values of the cohesive energy of A^IIIB^V and A^IIB^VI semiconductors.     

Structure and magnetotransport properties of the new quasi-two-dimensional molecular metal β″-(BEDT-TTF)4H3O[Fe(C2O4)3] · C6H4Cl2

The β″-(BEDT-TTF)₄A^I[M^III(C₂O₄)₃] · G(A^I=NH ₄ ⁺ , H₃O⁺, K⁺, Rb⁺; M^III=Fe, Cr; G = “guest” solvent molecule) family of layered molecular conductors with magnetic metal oxalate anions exhibits a pronounced dependence of the conducting properties on the type of neutral solvent molecules introduced into the complex anion layer. A new organic dichlorobenzene (C₆H₄Cl₂)-containing conductor of this family, namely, β″-(BEDT-TTF)₄H₃O[Fe(C₂O₄)₃] · C₆H₄Cl₂, is synthesized. The structure of the synthesized single crystals studied by X-ray diffraction is characterized by the following parameters: a = 10.421(1) Å, b= 19.991(2) Å, c= 35.441(3) Å, β = 92.87(1)°, V= 7374(1) ų, space groupC2/c, and Z = 4. In the temperature range 0.5&;2-300 K, the conductivity of the crystals is metallic without changing into a superconducting state. The magnetotransport properties of the crystals are examined in magnetic fields up to 17 T at T = 0.5 K. In fields higher than 10 T, Shubnikov-de Haas oscillations are detected, and the Fourier spectrum of these oscillations contains two frequencies with maximum amplitudes of about 80 and 375 T. The experimental results are compared with the related data obtained for other phases of this family. The possible structural mechanisms of the effect of a guest solvent molecule on the transport properties of the β″-(BEDT-TTF)₄A^I[M^III(C₂O₄)₃] · G crystals are analyzed.     

Relationship between the thermal expansion coefficient, plasmon energy, and bond length of ternary chalcopyrite semiconductors

A simple relation between the average bond length and plasmon energy, that is, d=15.30(?ω_p)^−2/3, has been proposed for A^IIB^IVC^V₂ and A^IB^IIIC^VI₂ chalcopyrite semiconductors. The average linear thermal expansion coefficient (α_L) of these semiconductors has been calculated using plasmon energy data. The linear expansion coefficients (α_a) and (α_c) of the lattice parameters a and c, respectively, have also been calculated. The calculated values of d, α_L, α_a and α_c have been compared with the experimental values and the values reported by different workers. A fairly good agreement has been obtained between them.     

Thermal property of binary tetrahedral semiconductors

In this paper we present an expression relating the lattice thermal expansion coefficient α_L (10⁻⁶ K⁻¹) for the A^IIIB^V and A^IIB^VI semiconductors with the product of ionic charges (Z₁Z₂), melting temperature (T_m) and nearest neighbor distance d (Å). The lattice thermal expansion coefficient of these compounds exhibit a linear relationship when plotted on a log–log scale against the melting temperature (T_m), but fall on different straight lines according to the ionic charge product of the compounds. A good agreement has been found between the experimental and calculated values of the lattice thermal expansion coefficient for A^IIIB^V and A^IIB^VI semiconductors.     

Syntheses and structure characterization of inorganic/organic coordination polymers: Ag(dpa), Co(O3PH)(4,4′-bpy)(H2O), Zn(O3PH)(4,4′-bpy)0.5 and Mn[O2PH(C6H5)]2(4,4′-bpy) (dpa=2,2′-dipyridylamine; 4,4′-bpy=4,4′-bipyridine)

Four novel coordination polymers: Ag(dpa) I, Co(O₃PH)(4,4′-bpy)(H₂O) II, Zn(O₃PH)(4,4′-bpy)_0.5 III and Mn[O₂PH(C₆H₅)]₂(4,4′-bpy) IV (dpa=2,2′-dipyridylamine; 4,4′-bpy=4,4′-bipyridine), were synthesized by microwave heating and characterized by X-ray crystallography. I crystallizes in monoclinic space group P21/n with a=11.576(2) Å, b=5.585(2) Å, c=15.243(4) Å, β=109.00(2)°, V=931.8(3) ų. II crystallizes in monoclinic Cc space group with a=22.477(7) Å, b=5.280(1) Å, c=10.404(4) Å, β=96.08(3)°, V=1227.8(7) ų. III crystallizes in monoclinic P21/c space group with a=9.758(2) Å, b=7.449(3) Å, c=10.277(2) Å, β=100.02(2)°, V=735.6(4) ų. IV crystallizes in monoclinic space group P2/c with a=10.174(1) Å, b=11.817(3) Å, c=18.784(4) Å, β=102.14(1)°, V=2207.8(8) ų. I consists of linear metal–metal chains wrapped by dpa ligands. II and III consist of two-dimensional M^II(O₃PH) inorganic sheets cross-linked by 4,4′-bpy ligands, while IV is formed by Mn[O₂PH(C₆H₅)]₂ sheets cross-linked by 4,4′-bpy ligands. I exhibits two-step thermal decomposition at ~200 and ~250°C, resulting in the reduction of Ag⁺ to Ag metal. II loses its coordination water at ~100°C, leaving vacant coordination sites at Co²⁺ ions, while the original framework remains intact. The removal of 4,4′-bpy in II–IV occurs at elevated temperatures above 250, 200 and 400°C respectively.     

Low-temperature magnetic properties of the 2D molecular ferrimagnet N(n-C5H11)4 [FeIIFeIII(C2O4)3]

⁵⁷Fe Mössbauer and magnetometric studies of the molecular ferrimagnet N(n-C₅H₁₁)₄ [ Fe^IIFe^III(C₂O₄)₃] are indicative of a 2D magnetic character with strong uniaxial anisotropy in the basal plane of the crystal. It is established that the change in the sign of the net magnetization of this compound is related to a compensation between Fe^III and Fe^II sublattice magnetizations at T _comp=31.2 K. The form and parameters of the magnetic Hamiltonian describing the temperature dependence of the Fe^III sublattice and the net magnetizations are determined.     

Magnetic hysteresis loops in molecular-based magnetic materials AFeFe(C2O4)3

A molecular-based magnetic material AFe^IIFe^III(C₂O₄)₃ (A = organic cation) with a honeycomb structure is studied. The molecular-based magnet system consists of mixed spin-2 and spin- 5/2 honeycomb lattices with ferrimagnetic interlayer coupling. The magnetization, hysteresis loops and initial susceptibility have been calculated using a numerical method which includes both the longitudinal and transverse fields. We investigated the magnetic reversal of the system and found the existence of triple hysteresis loop patterns, affected by the anisotropy, longitudinal and transverse fields, and interlayer and intralayer exchange.     

Relative internal conversion electron intensities of the 113 keV transition in177Hf

The intensities of the internal conversion lines of the 113 keVM1 +E2 transition in¹⁷⁷Hf have been measured. From comparison with theoretical conversion coefficients the transition has been found to be (95.2 ± 0.5)%E2 corresponding to ¦δ¦=4.5 ± 0.3. The theoreticalL _I andM _I conversion coefficients used in the comparison have been increased by 5% according to the result that for pureE2 transitions in the deformed region theL _I/L _II,L _I/L _III,M _I/M _II, andM _I/M _III theoretical ratios are too low (～5%). Moreover, the present result indicates that theL _II/L _III andM _II/M _III ratios obtained from the tabulations by Hager and Seltzer and from the computer program by Pauli are too high (1–2%).     

超强磁场下非掺杂ZnSe/BeTe Ⅱ型量子阱中激子和带电激子的光学特性

报道了液态氦温度(4.2 K)下非掺杂ZnSe/BeTe Ⅱ型量子结构中ZnSe势阱层内空间直接光致发光(PL)光谱的磁场依赖性(磁场高达53 T).实验结果显示,随着磁场的增加,激子和带电激子的PL强度呈现出相反的振动行为.当激子的PL强度增加时带电激子的PL强度减小,反之,当激子的强度减小时带电激子的强度却增加.并且在整个磁场范围内,这些振动呈现近似等间隔的周期性变化.这个行为被解释为费米能级与朗道能级的周期性共振,这个共振导致了处于费米能级上的二维电子气态密度的周期性调制. 关键词： 光致发光 二维电子气 带电激子 Ⅱ型量子阱     

Study on charge transfer interaction and valence state of layered perovskite-type mixed valence complex [NH3(CH2) n NH3]2[(AuII2)(AuIIII4)(I3)2] (n = 7, 8), by means of 197Au Mössbauer spectroscopy

Cs₂[Au^I X ₂][Au^III X ₄](X = Cl, Br, and I) is well known for the three-dimensional perovskite-type gold mixed valence system. Recently, layered perovskite-type gold mixed valence complexes, [NH₃(CH₂) _n NH₃]₂[(Au^II₂)(Au^IIII₄)(I₃)₂] (n = 7 and 8), have been synthesized. We have investigated the relationship between the structural dimensionality and the Au^I–Au^III charge transfer interaction for Cs₂[Au^II₂][Au^IIII₄] and [NH₃(CH₂) _n NH₃]₂[(Au^II₂)(Au^IIII₄)(I₃)₂] (n = 7 and 8) by means of ¹⁹⁷Au Mössbauer spectroscopy.     

Crystal structure and ferromagnetism of (n-C3H7)4N[CoFe(dto)3] (dto=C2O2S2)

Recently, we have discovered a new type of first order phase transition around 120 K for (n-C₃H₇)₄N[Fe^IIFe^III(dto)₃] (dto=C₂O₂S₂), where the charge transfer transition between Fe^II and Fe^III occurs reversibly. In order to elucidate the origin of this peculiar first order phase transition. Detailed information about the crystal structure is indispensable. We have synthesized the single crystal of (n-C₃H₇)₄N[Co^IIFe^III(dto)₃] whose crystal structure is isomorphous to that of (n-C₃H₇)₄N[Fe^IIFe^III(dto)₃], and determined its detailed crystal structure. Crystal data: space group P6₃, a=b=10.044(2) Å, c=15.960(6) Å, α=β=90°, γ=120°, Z=2 (C₁₈H₂₈NS₆O₆FeCo). In this complex, we found a ferromagnetic transition at T_c=3.5 K. Moreover, on the basis of the crystal data of (n-C₃H₇)₄N[Co^IIFe^III(dto)₃], we determined the crystal structure of (n-C₃H₇)₄N[Fe^IIFe^III(dto)₃] by simulation of powder X-ray diffraction results.     

Magnetism in some layer molecular magnets as revealed by Mössbauer spectroscopy

⁵⁷Fe Mössbauer spectroscopy was used to explore magnetic properties of two 2D molecular ferrimagnets. In NPn₄[Fe^IIFe^III(ox)₃] (Pn = n-C₅H₁₁, (ox) =(C₂O₄)^2?), the previously reported negative magnetization is shown here by external field studies to be due to a cross-over between Fe^III and Fe^II- magnetizations. The form and parameters of the magnetic Hamiltonian describing the temperature dependence of both the Fe^III hf-field and net magnetizations has been determined. In NBu₄[Mn^IIFe^III(ox)₃] (Bu = n-C₄H₉) soft XY-magnet the low temperature relaxation spectra are interpreted in terms of slowly varying classical magnetization-evolution at low temperature.     

Mössbauer study of fluorides: Ba2MFeF9 and NaBaFe2F9

The Mössbauer spectra of the compounds Ba₂NiFeF₉, Ba₂FeCrF₉ and NaBaFe₂F₉ have been studied as a function of temperature. Values of the Néel temperature are obtained and the effects of cationic inversion between the two sites of M^II and M^III in compounds Ni^IIFe^III and Fe^IICr^III are observed. In the latter compound, we observe broad lines at all temperatures and a smearing of the magnetic ordering temperature. However, the Fe^IIFe^III compound shows strict structural order. The two sites of Fe^III in NaBaFe₂F₉ have not been resolved.     

Dynamic magnetic properties in the kinetic mixed spin-2 and spin-5/2 Ising model under a time-dependent magnetic field

We extend the recent paper [W. Jiang, V-C. Lo, B-D. Bai, J. Yang, Physica A 389 (2010) 2227-2233] to present a study, within a mean-field approach, the dynamic magnetic properties of the mixed spin-2 and spin-5/2 Ising ferrimagnetic system, which corresponds the molecular-based magnetic materials AFe^IIFe^III(C₂O₄)₃ [ A=N(n-C_nH_2n+1)₄, n=3-5], by using the Glauber-type stochastic dynamics. This mixed Ising ferrimagnetic system is used on a layered honeycomb lattice in which Fe^II (S=5/2) and Fe^III (σ=2) occupy sites. First, we investigate the time variations of average order parameters to find the phases in the system and then the thermal behavior of the dynamic order parameters to obtain the dynamic phase transition (DPT) points as well as to characterize the nature (first-or second-order) phase transitions. We also present the dynamic phase diagrams and study the dynamic magnetic hysteresis loop behaviors of the kinetic mixed spin-2 and spin-5/2 Ising ferrimagnetic system. The results are compared with some experimental and theoretical works and a good overall agreement is found.