Electric-field gradients at Ta impurities in Sc2O3 semiconductor

In this work we present an ab initio study of Ta-doped Sc₂O₃ semiconductor. Calculations were performed at dilute Ta impurities located at both cationic sites of the host structure, using the Augmented Plane Wave plus Local Orbitals (APW+lo) method. The structural atomic relaxations and the electric-field gradients (EFG) were studied for different charge states of the cell in order to simulate different ionization states of the double-donor Ta impurity. From the results for the EFG tensor at Ta impurity sites and the comparison with experimental results obtained using the Time-Differential γ–γ Perturbed-Angular-Correlations technique we could determined the structural distortions induced by the Ta impurity and the electronic structure of the doped-semiconductor.     

The electric field gradient at Ta in HfB2

Using the time-differential perturbed-angular correlation technique, we have observed the nuclear electric quadrupole interaction at ¹⁸¹Ta (482 keV) as an impurity in the refractory compound HfB₂. The measured interaction frequency is ν_Q=730±5 MHz which corresponds to an electric field gradient of |eq|=(1·19±0·05)×10¹⁸ V/cm² at room temperature. By considering a second measurement at 4·2°K, which yields the same results as above, and by comparison with available results for Hf in HfB₂, we conclude that the d-electron density of states at the Fermi level is quite small in agreement with trends observed by others.     

Temperature dependence of the electric quadrupole interaction in PbHfO3

The temperature dependence of the Electric Field Gradient (EFG) in PbHfO₃ was studied in the temperature range 25–225°C by the Differential Perturbed Angular Correlation method. In the two anti-ferroelectric phases below 215°C, not too close to either transition temperature, the EFG decreases as the temperature increases toward T_c. Just above T_c an abrupt rise of EFG was observed indicating a critically behaving contribution to EFG. The results are interpreted in terms of a model based on the local static as well as time-dependent changes of the electric environment, at a lattice site. In accord with the predictions of this model the results exhibit qualitatively the P²_s temperature dependence of EFG far from T_c, where P_s is the sub-lattice polarization, while in close proximity to T_c the dominant contribution to EFG is due to the susceptibility X_q connected with the soft-mode fluctuations. The derived critical exponents are in agreement with previous experimental results on related compounds and with theoretical predictions. A hitherto unobserved additional component of V_zz was established, behaving critically at the antiferro-paraelectric transition at 215°C. This new component is interpreted to originate in local fluctuations connected with the central mode.     

Study of the electric quadrupole interaction at Ta impurities in rare earth metal hosts

The time differential perturbed angular correlation technique has been used to measure the electric fieldgradient (EFG) at the site of¹⁸¹Ta impurities in the heavy Rare Earth metals Gd, Tb, Dy, Ho and Er at room temperature. It is found that the ratio α ≡ ¦V _zz ^eff /V _zz ^lat ¦ between the measured EFGV _zz ^eff and the lattice EFGV _zz ^lat , which is known from lattice sum calculations, is in the order of α?300, suggesting that an important contribution to the EFG is due to electrons localized at the impurity. The ratio α is not constant throughout the Rare Earth series. It decreases from Gd to Tb and increases between Tb and Er. This behaviour is compared to the results of a previous investigation with the impurity Cd in the same hosts.     

Effect of correlation on electronic properties of NiO: A study from dynamical mean field theory

In order to describe a typical strongly correlated insulator NiO at electronic level, we perform a first principles calculation for temperature effect on electronic properties of NiO using a many-body method merging local density approximation (LDA) with dynamical mean field theory, so called the LDA+DMFT scheme. Band gap and density of states (DOS) are in good agreement with available experimental data and theoretical calculations, and Ni d-e_g and d-t_2g components both exhibit insulating character. Calculated hybridization functions indicate that Ni d-e_g states strongly hybrid with O p states at T = 58 K, 116 K, 145 K, 232 K and 464 K. In order to compare with experimental angle-resolved photoemission spectrum (ARPES), we also calculate momentum-resolved electronic spectrum function, which is established that obvious electronic excitation mainly arises from Ni d-t_2g states at temperature T = 232 K, and the spectrum functions between −0.5 eV and 0.0 eV are almost symmetric about certain k points. Finally, we analyze the effect of temperature on electronic properties of NiO by carrying out LDA+DMFT calculations at T = 58 K, 116 K, 145 K, 232 K and 464 K, respectively. Results show that temperature mainly influences the valence states of spectrum function and hybridization function, in particular high-lying states close to Fermi level. Electronic excitation distributions and spectrum characters in electronic spectrum function are also discussed.     

Theoretical study of magnetic ordering and electronic properties of AgxAl1−x N compounds

Ferromagnetic ordering of silver impurities in the AlN semiconductor is predicted by plane-wave ultrasoft pseudopotential and spin-polarized calculations based on density functional theory (DFT). It was found that an Ag impurity atom led to a ferromagnetic ground state in Ag_0.0625Al_0.9375N, with a net magnetic moment of 1.95 μ_B per supercell. The nitrogen neighbors at the basal plane in the AgN₄ tetrahedron are found to be the main contributors to the magnetization. This magnetic behavior is different from the ones previously reported on transition metal (TM) based dilute magnetic semiconductor (DMS), where the magnetic moment of the TM atom impurity is higher than those of the anions bonded to it. The calculated electronic structure band reveals that the Ag-doped AlN is p-type ferromagnetic semiconductor with a spin-polarized impurity band in the AlN band gap. In addition, the calculated density of states reveals that the ferromagnetic ground state originates from the strong hybridization between 4d-Ag and 2p-N states. This study shows that 4d transition metals such as silver may also be considered as candidates for ferromagnetic dopants in semiconductors.     

Study of combined magnetic and electric hyperfine interactions for cadmium in Dysprosium by time differential perturbed angular correlations

The combined magnetic and electric hyperfine interaction at the site of a¹¹¹Cd impurity in magnetically ordered Dysprosium has been investigated as a function of temperature by time differential perturbed angular correlation measurements. Three different phases have been found in metallic Dy with transition temperatures of 85 and 179 °K in agreement with the results of bulk material measurements. In the paramagnetic phase above 179 °K a pure electric quadrupole interaction has been observed. The various contributions to the electric fieldgradient are analyzed and it is shown, that the dominant contribution comes from the conduction electrons. In the ferromagnetic phase which extends from 0 to 85 °K the magnetic hyperfine field at the site of¹¹¹Cd has the same temperature dependence as the spontaneous magnetization. The value of the hyperfine field at 4.2 °K is ¦H _eff¦=(221 ± 4) kG. At 85 °K a transition to the antiferromagnetic phase of Dy occurs, which shows a hysteresis of the transition temperature. In the antiferromagnetic phase the temperature dependence of the hyperfine field deviates considerably from the magnetization curve. It is suggested that this deviation might be due to a temperature dependence of thes-f exchange interaction.     

Propriétés magnétiques du thulium à l'état de sesquioxyde et de métal entre 0 et 110 kOe et de 2 à 1560°K

Tm₂O₃ obeys between 80 and 980°K the Curie-Weiss lawχA (T+25=7,08) withμ _eff=7.56 Bohr magnetons, the theoretical value for Tm³⁺(J=6,g=7/6). In the behavior of the metal,χΛ(T-14)=7.45 between 80 and 1540°K, a contribution of the non-localized electrons should be considered at high temperatures. The susceptibility of the metal is maximum at 53°K, minimum near 35°K, and the behavior is antiferromagnetic between these two temperatures, ferromagnetic below 35°K. An additional transition occurs near 10°K, vanishing by cooling in a magnetic field. The effect of this cryomagnetic treatment on the magnetization and the remanence has been measured in six different cooling fields. The magnetization reaches 1.0 and 5.0 magnetons in 26.7 and 110 kOe (pulsed field) respectively, whereas the saturation for the ground state³H₆ isgJ=7.     

Resistivity of dilute AlMg and AlMn between 0° and 100°C a generalized approach

We have measured the resistivity of $\text{Al}$Mg and $\text{Al}$Mn up to 0.5 at. % impurity concentration between 0° and 100°C. The results for the resistivity for both systems can be analysed within one generalized model in which spinfluctuations as well as changes in the electron-phonon interaction are considered. For $\text{Al}$Mn a calculation of the impurity contribution to d?/dT is attempted. For $\text{Al}$Mg there are indications that the superconducting T_c will increase with Mg concentration.     

Electronic structure and magnetic susceptibility of monoclinic α-plutonium

The electronic structure of the α-phase of plutonium has been calculated by the band methods with allowance for the spin-orbit interaction and Coulomb correlations in the complete matrix form (the LDA + U + SO method). The strong spin-orbit interaction of the 5 f electrons is manifested in the splitting of the calculated density of the 5f states, which makes a small contribution at the Fermi level on the order of the contribution from the 6d states. Using the results of the ab initio calculations, the spin and orbit contributions to the magnetic susceptibility of α-plutonium have been determined. Along with the impurity contribution, they describe well the experimental data on the susceptibility of this plutonium phase to a temperature of 300 K.     

Density functional approach to study 5f electron behavior and electric field gradient in NpRh3

We have presented results on the electronic structure and the electric field gradient (EFG) of NpRh₃ within a framework of density functional theory within the local density approximation (LDA) and generalized gradient approximation (GGA) with and without spin-orbit coupling (SOC). The electronic density of states (DOS) shows that Np-f to Rh-d hybridization leads to a narrow band 5f-electron. Using the GGA and spinpolarized calculations, the calculated EFG shows that the dominant contribution to EFG comes from electrons with strong p-character.     

Low-Spin Ferriheme Models of the Cytochromes: Correlation of Molecular Structure with EPR and Mössbauer Spectral Parameters

The electronic properties of the intermetallic compound HfCo₃B₂ were investigated using combined TDPAC measurements and first principles LAPW calculations. The V _zz value at the hafnium site is determined from dominant positive p–p contribution, with less than 20%, negative s–d and d–d contributions. Based on the calculated density of state (DOS) at 0 K, a band contribution (γ _band) of 7.26 (mJ/mol/K²) to the value of the electronic specific heat coefficient (γ) was obtained. This relatively low γ _band value is attributed to the hybridization between hafnium d-states, boron 2p-states and cobalt 3d-states, formed at the energy interval below E _Fermi. This hybridization, together with the dip in the DOS around E _Fermi, implies a possible reduction of the low temperature magnetic moment in this compound.     

Hot́ hole anisotropic effect in silicon and germanium

Anisotropic effect of the hole drift velocity in silicon and germanium has been investigated with the time of flight technique by applying the electric field parallel to the <100 and <111 crystallographic axis. The measurements were performed for electric fields ranging from 10 to 3 × 10⁴V/cm and temperatures from 40 to 200°K. The results indicate that the anisotropic effect v_d<100/v_d<111 increases with decreasing temperature and increasing electric field, and reaches a saturation value at high electric fields (? 10⁴V/cm). The maximum anisotropic effect for Ge is 1.25 at 40°K and for Si is 1.2 at 45°K. A qualitative analysis of the experimental data indicates that the anisotropic effect is due to the warped heavy-valence-band shape.     

Proprietes optiques et structure electronique de MnAu2

The optical spectrum of the helical antiferromagnetic compound MnAu₂(t_N = 90°C) has been measured, using a scanning ellipsometric method, in UHV, between 0.47 and 5.7 eV, at temperatures ranging from 88 to 700 K. Below 0.6 eV the experimental data can be fitted to a Drude-like intraband model. The maximum of the interband absorption occurs at 5.1 eV, while the onset of interband absorption may be placed at 0?.4eV as is suggested by the rapid rise of $\text{ε}{}_2\text{(ω)}\text{λ}$. below 0.5 eV. In the absence of theoretical work, the analysis of the optical spectrum leads to a preliminary rough model of the electronic structure; the proposed local density of d states is represented. The 5.1eV peak is attributed to d → E_F transitions (parabolic edge at 2.7 eV similar to Au), originating in the lower part of the band, associated mainly with Au sites. To account for the moment $\text{(}\text{3.6μ}{}_{\mathrm{S}}\text{at Mn}\text{)}$, the upper d band (mainly Mn sites) is split: the d↑ band is below E_F (interband edge at 0.4eV), while the d↓ band contains 1.4 electrons. ESCA measurements tend to confirm this model. An important unusual fact is the sharp anomaly of /~ε(ω) in the infrared, around T_N; attempts to correlate this with magnetic (s-d) interactions have been initiated.     

Pressure dependence of the electric field gradient in the AgIn2 intermetallic compound

The pressure dependence of the electric field gradient (EFG) in the AgIn₂ intermetallic compound was measured from zero up to 35 kbar using the time differential perturbed angular correlation technique in¹¹¹Cd. The unit cell volume and thec/a ratio variations with pressure were measured up to 80 kbar. The temperature dependence of the cell parameters was also measured, in a range varying from 300 K up to 458 K. The relationship of these results showed that the contribution of the lattice thermal expansion to the EFG variations is about 1/3, a small but not negligible part. The estimated EFG volumetric dependence is at variance with the systematic results found in pure metals. Work supported in part by FINEP and CNPq (Brasil).     

Field and temperature dependences of the specific heat of the La1.85Sr0.15CuO4 superconductor

This paper reports on the temperature and field dependences of the specific heat of high-quality La_1.85Sr_0.15CuO₄ single crystals carried out at low temperatures in magnetic fields of up to 8 T for two magnetic field orientations, namely, along the [100] and [110] crystallographic axes. The field dependence of the electronic density of states (DOS) was found to be anisotropic for different magnetic field orientations in the a–b plane, with the electronic density being the lowest along the a axis (for H ∥ [100]) and maximum for the field inclined at 45° to the a axis (for H ∥ [110]). Electronic specific heat in a magnetic field was observed to depend linearly on temperature T and nonlinearly on the magnetic field H: C _DOS=bTH ^1/2. In a zero field, the electronic specific heat grows quadratically with temperature as C _DOS=αT ². Estimation of the maximum superconducting gap width from the experimentally determined values of the α coefficient of T ² and of the electronic DOS in the normal state yields Δ ₀=300 K. The observed features indicate that La_1.85Sr_0.15CuO₄ is a superconductor with d symmetry of the order parameter.     

Chlorine-35 quadrupole resonance in impurity doped chlorates

The chlorine-35 quadrupole resonance was studied in NaClO₃, KClO₃ and Ba(ClO₃)₂ doped with the bromates and chlorates of various metal ions. Measurements were carried out at 78°K and at room temperature and with impurity concentrations c up to 1·3 mol%. The frequency and the linewidth of the chlorine resonance change linearly with c, but by different amounts at the two temperatures. The frequency shifts caused by the various impurities in the same matrix are proportional to the difference of the electronegativities of the impurity and the substituted host ion. In most of the samples studied no evidence was found for a contribution from elastic distortions. The observed shifts of the quadrupole resonance frequency are attributed to a charge-transfer from the impurity ion to the chlorate molecules.     

Electric field gradients in AFeIIIF4 structures: Calculations for the polarizable point charge model and Mössbauer data

The polarizable point charge model is used to explain Mossbauer data on the EFG at the iron site in AFeF₄ (A = K, Cs, Rb, NH₄). Lattice summations are performed in direct space. The resolution of the self consistent equations involving the electric field is obtained through an iterative method. The major contribution to the EFG is that of “terminal” (non-bridging) fluorines. The fluorine polarizabilities which fit the data are in reasonable agreement with expected values (α_F? 0.9 ų).     

Conductivity anisotropy ofn-type silicon in the range of warm and hot carriers

The electric conductivity ofn-type silicon was measured as a function of the field intensity in different crystallographic directions at temperatures between 78 and 275 °K. From the data at medium fields (range of warm carriers) the coefficientsβ ₀ andγ ₀ ofSchmidt-Tiedemann's anisotropy theory were determined. Especially at low temperatures these coefficients are different for lightly and heavily doped crystals. The differences can be explained by the influence of ionized impurity scattering in addition to lattice scattering. The repopulation of the energy valleys of the conduction band as a function of the field intensity was calculated from the ratioγ ₀/β ₀ and — in the range of hot carriers — from the conductivities measured in <001> and <111> directions. A maximum increase of population of a cool valley was found to be between 0.5 and 1.2 of the zero-field population, depending on the particular sample, the field intensity being about 0.5 kV/cm and the lattice temperature 89 °K.     

Theory for superconductivity in amorphous transition metals

A theory is presented for superconductivity in amorphous transition metals. It is shown that in contrast to simple metals for transition metals the changes in the phonon spectrum, in the electronic density of states and in the electronic matrix elements which result from strong lattice disorder can enhance as well as decreaseT _c. The numerical results for the superconducting transition temperatureT _c of amorphous 4d-and 5d-transition metals agree well with the experimental results.