Two experiments divided by 33 years of booming semiconductor physics

Il Nuovo Cimento D - Two experiments are described, both of them virtually unpublished. One dates back to 1959, when Fumi was my teacher in Pavia, and concerns surface carrier mobility in...     

Comparison between atomic layer epitaxy grown and molecular beam epitaxy grown CdTe/MnTe superlattices: a structural and optical study

Atomic layer epitaxy (ALE) is investigated for the growth of CdTe/MnTe superlattices. A systematic structural characterization (X-ray diffraction, transmission electron microscopy), together with a magneto-optical study (reflectivity and photoluminescence), demonstrate that: for MnTe ALE, all deposited Mn atoms are incorporated, so that no autoregulated growth mode can be obtained, in contrast with CdTe ALE, atomic layer epitaxy allows well-controlled CdTe/MnTe superlattices to be achieved but does not prevent the exchange between Cd and Mn atoms which occurs at the interfaces between CdTe and MnTe, as observed in CdTe/MnTe superlattices grown by conventional molecular beam epitaxy.     

Identification of Defects in Semiconductors via their Electric Field Gradients

Recent theoretical calculations show for defect complexes in semiconductors, characterized by electric field gradients (EFG), that their chemical compositions, electronic charge states and the induced lattice relaxations can be obtained by comparing the experimental and calculated EFG. The experimental data are obtained by perturbed γγ angular correlation experiments and the calculations are performed using ab initio full potential methods in the framework of density functional theory. This revised version was published online in September 2006 with corrections to the Cover Date.     

Pulse plated cadmium telluride films and their characteristics

Cadmium telluride thin films were deposited on conducting glass and titanium substrates by the pulse plating technique at different duty cycles in the range 10–50%. The films were characterised by X-ray diffraction and were found to possess single phase cubic structure. Optical studies indicated a direct band gap of 1.45 eV. Surface morphology of the films indicated that the crystallite size increases with increase of duty cycle. X-ray photoelectron spectroscopy studies confirmed the formation of CdTe. Electron-dispersive X-ray studies were made to estimate the composition. Cross-plane resistivity measurements indicated that the resistivity decreases with increase of duty cycle.     

Excited states and multi-exciton complexes in single CdTe quantum dots

We present an optical study of excited states in single CdTe quantum dot (QDs). Using micro-photoluminescence excitation spectroscopy, absorption up to two confined excited levels have been observed in some dots. Power-dependent micro-photoluminescence is then used to study the occupation of excited states. The emission pattern is characteristic of the increase of the exciton number in the QD (shell-filling). A clear identification of the different multi-exciton complexes has been obtained in a highly symmetric dot. The evolution of the different multi-exciton intensities can then be reproduced by solving the rate equations for multi-exciton state occupancy and the fit by this simple model provides an estimate of the radiative lifetime of the different multi-exciton complexes.     

Electric Field Gradients of Fluorides Calculated by the Full Potential KKR Green's Function Method

We report on the calculation of electric field gradients (EFGs) of MgF₂, MnF₂, CoF₂, NiF₂ and ZnF₂. EFGs were calculated by the full potential Korringa–Kohn–Rostoker (KKR) Green's function method in the framework of the density functional theory. While EFG calculation of these fluorides are rather difficult in the muffin-tin-potential model, due to its sensitivity to the muffin-tin radius, no difficulties arise in the present full potential treatments. EFGs calculated by this method well reproduce experimental data.     

Electric Field Gradients of Light Impurities in TiO2 Calculated by the Full Potential KKR Green's Function Method

The electric field gradients (EFGs) of B, N, O and Na in TiO₂ were calculated by the full potential Korringa–Kohn–Rostoker (KKR) Greens function method in the framework of the density functional theory. The agreement with the experiments was much improved from the previous calculations that were based on the muffin-tin potential model.     

The Electric Field Gradients in (Zr/Hf)Al3 and (Zr/Hf)2Al3 Intermetallic Compounds Studied by 181Ta- and 111Cd-PAC Spectroscopy

The electric quadrupole hyperfine interactions for ¹⁸¹Hf/¹⁸¹Ta and for ¹¹¹In/¹¹¹Cd probes in polycrystalline ZrAl₃ and Zr₂Al₃ compounds were measured in the temperature range 30–1100 K and compared with the results for isostructural hafnium aluminides. On the basis of the similarities of the numbers, sizes and asymmetries of electric field gradients, lattice site allocations were made. In all matrices, ¹⁸¹Hf/¹⁸¹Ta was found to substitute the Hf/Zr site. The ¹¹¹In/¹¹¹Cd impurities were also assigned to the Hf/Zr site in the compounds (Zr/Hf)Al₃, but appear to substitute the two non-equivalent Al sites in the Zr₂Al₃ and Hf₂Al₃ phases. This revised version was published online in September 2006 with corrections to the Cover Date.     

The Electric Field Gradient of 111Ag in Macrocyclic Crown Thioethers

Time differential perturbed angular correlation experiments and ab-initio density functional theory calculation were used to determine the electric field gradients of the metal centres of the macrocyclic crown thioethers Ag(15S5)[BF₄], Ag(18S6-CH₂OH)[CF₃SO₃], Ag(18S6)⁺, Ag(19S6-OH)[Tosylat] and Ag(20S6-OH)[CF₃SO₃]. The density functional theory calculations have been performed with the Amsterdam Density Functional code ADF. A “fingerprint system” is introduced, which allows to assign electric field gradients to certain Ag coordinations in these crown thioether complexes.     

Electric Field Gradients of B in TiO2

We observed the electric quadrupole interaction of ¹²B implanted in the interstitial site of TiO₂ using β-NMR method. The electric field gradients including the direction of the principal axes were determined. The direction agreed well with the theoretical calculation.     

Magnetic and luminescent properties of manganese-doped ZnSe crystals

Magnetic and photoluminescent properties of manganese-doped ZnSe crystals with different impurity concentrations were investigated. The concentration of Mn²⁺ ions in ZnSe crystals has been varied from 0.01 to 0.3 at%. Magnetic and photoluminescent studies have confirmed the introduction of Mn in ZnSe crystals. It was established that Mn²⁺ ions are responsible for the emission bands with maximum at 616 nm and 633 nm, which correspond to ⁴T₂→⁶A₁ and ⁴T₁→⁶A₁ intracentre transitions of Mn²⁺ ions respectively. It was found that the concentration quenching of the photoluminescent bands is associated with Mn²⁺ ions, which are due to the formation of Mn–Mn clusters. Magnetic properties studies have shown that at high doping levels the manganese atoms form Mn–Mn clusters in ZnSe. From the temperature dependence of magnetic susceptibility of ZnSe:Mn crystals that follows the Curie–Weiss law, it was possible to estimate the Curie–Weiss temperature Θ(x) and the effective Mn–Mn antiferromagnetic exchange constant (J₁).     

Magnetic Properties and the Electric Field Gradients of Fe4N and Fe4C

The magnetic properties and the hyperfine interactions of Fe₄N and Fe₄C under high pressures are discussed on the basis of first-principles electronic structure calculations performed by the KKR Green's function method and its extention into a full potential scheme (FP-KKR). The results show that both Fe₄N and Fe₄C undergo a weak first order transition from high to low spin states under pressure. This transition is sensitively reflected not only by H _hf but also by EFG. The calculated Curie temperature, magnetic moments and H _hf well reproduce the experimental observations.     

First-Principles Calculation of Electric Field Gradients in Metals,Semiconductors, and Insulators

A scheme for computing electric field gradients within the projector augmented wave (PAW) formalism of density functional theory is presented. On the basis of earlier work (M. Profeta, F. Mauri, C.J. Pickard, J. Am. Chem. Soc. 125, 541, 2003) the present implementation handles metallic cases as well as insulators and semiconductors with equal efficiency. Details of the implementation, as well as applications and the discussion of the limitations of the PAW method for computing electric field gradients are presented. Authors' address: Josef W. Zwanziger, Department of Chemistry, Dalhousie University, Halifax, NS B3H 4J3, Canada     

Ab initio study of the diffusion mechanisms of gallium in a silicon matrix

We present the results of a study into the diffusion mechanisms of Ga defects in crystalline Si using ab initio techniques. Five stable neutral configurations for single and multi-atom defects are identified by density-functional theory (DFT) calculations within the local density approximation and using a localized basis set as implemented in the SIESTA package. Formation energy (E _F ) calculations on these stable structures show the most likely neutral single-atom defect to be the Ga substitutional, with an E _F of 0.7 eV in good agreement with previous work. Charge state studies show the Ga tetrahedral interstitial defect to be in a + 1 state for most doping conditions. They also indicate the possibility for a gallium substitutional-tetrahedral interstitial complex to act as a deactivating center for the Ga dopants except in n-doped regime, where the complex adopts a − 1 charge state. Migration pathway calculations using SIESTA coupled with the activation relaxation technique (ART nouveau) allow us to determine possible migration paths from the stable configurations found, under various charge states. In general, diffusion barriers decrease as the charge state becomes more negative, suggesting that the presence of Si self-interstitials can enhance diffusion through the kicking out of substitutional Si and by adding negative charge carriers to the system. An overall picture of a possible Ga diffusion and complex formation mechanism is presented based on these results.     

Electronic and magnetic properties of ruthenocuprates

We report on X-ray photoemission of core levels, valence band studies using angle-integrated photoemission, and magnetization measurements of ruthenocuprate and SrRuO₃ polycrystalline samples. The data indicate that the RuO₂ planes are the source of the energetics of the magnetic ordering. We also find that adding hydrogen leads to changes in the many-body response on both the CuO₂ and EuO planes. Received 23 August 2000     

Electronic and structural properties of ZnxCd1−xSySe1−y alloys lattice matched to GaAs and InP: An EPM study

The electronic, optical and structural properties of Zn_xCd_1−xS_ySe_1−y quaternary alloys lattice matched to GaAs and InP are studied. The electronic band structure and density of states are computed using empirical pseudopotential method. The disorder effects are included via modified virtual crystal approximation. The bandgap computed from band structures are utilized to evaluate refractive indices, dielectric constants and ionicity factors for the alloys. Among structural properties elastic constants and bulk moduli are computed by combining the EPM with Harrison bond orbital model. All possible semiconductors from the ZnCdSSe system are found to have direct bandgap. The lattice matched alloys have larger band gap and more ionic character than the lattice matched compounds.     

丙烯醛在外电场中的解离性质

利用密度泛函理论（DFT）计算方法,在6-31G+（d,p）基组上,讨论C₃H₄O气体分子在受到外加电场（-10.28 V·nm^-1~10.28 V·nm^-1）作用时的结构特征和解离特性。计算发现,沿分子共轭单键的方向电场增强时,总能量增大,碳碳双键和碳碳单键的键长减小,碳氧双键键长增大,偶极矩减小;能隙E_G增加,红外吸收峰在不同的频率分别发生红移和蓝移,同时IR强度发生变化。分子解离性能表现为：势能壁垒随着外电场增大而降低,达到25.71 V·nm^-1时势能壁垒几乎消失,解离能随着电场增加而逐渐降低,说明在电场作用下解离难度逐渐减小。研究结果为C₃H₄O气体分子或含有该成分的混合物在外电场下的解离特性研究提供参考。     

Electronic and Optical Properties of Rock-Salt AIN under High Pressure via First-Principles Analysis

Electronic and optical properties of rock-salt AIN under high pressure are investigated by first -principles method based on the plane-wave basis set. Analysis of band structures suggests that the rock-salt AIN has an indirect gap of 4.53 eV, which is in good agreement with other results. By investigating the effects of pressure on the energy gap, the different movement of conduction band at X point below and above 22.5 GPa is predicted. The optical properties including dielectric function, absorption, reflectivity, and refractive index are also calculated and analyzed. It is found that the rock-salt AIN is transparent from the partially ultra-violet to the visible light area and hardly does the transparence affected by the pressure. Furthermore, the curve of optical spectrum will shift to high energy area （blue shift） with increasing pressure.     

Electronic and Optical Properties of Rock-Salt AlN under High Pressure via First-Principles Analysis

Electronic and optical properties of rock-salt AlN under high pressure are investigated by first-principles method based on the plane-wave basis set. Analysis of band structures suggests that the rock-salt AlN has an indirect gap of 4.53 eV, which is in good agreement with other results. By investigating the effects of pressure on the energy gap, the different movement of conduction band at X point below and above 22.5 GPa is predicted. The optical properties including dielectric function, absorption, reflectivity, and refractive index are also calculated and analyzed. It is found that the rock-salt AlN is transparent from the partially ultra-violet to the visible light area and hardly does the transparence affected by the pressure. Furthermore, the curve of optical spectrum will shift to high energy area (blue shift) with increasing pressure.