Anomalous Suppression of Valley Splittings in Lead Salt Nanocrystals without Inversion Center

Atomistic sp3d5s* tight-binding theory of PbSe and PbS nanocrystals is developed. It is demonstrated, that the valley splittings of confined electrons and holes strongly and peculiarly depend on the geometry of a nanocrystal. When the nanocrystal lacks a microscopic center of inversion and has T_d symmetry, the splitting is strongly suppressed as compared to the more symmetric nanocrystals with O_h symmetry, having an inversion center.Comment: 5 pages, 4 figures, 1 tabl

Onset of dielectric modes at 110K and 60K due to local lattice distortions in non-superconducting YBa_{2}Cu_{3}O_{6.0} crystals

We report the observation of two dielectric transitions at 110K and 60K in the microwave response of non-superconducting YBa_{2}Cu_{3}O_{6.0} crystals. The transitions are characterized by a change in polarizability and presence of loss peaks, associated with overdamped dielectric modes. An explanation is presented in terms of changes in polarizability of the apical O atoms in the Ba-O layer, affected by lattice softening at 110K, due to change in buckling of the Cu-O layer. The onset of another mode at 60K strongly suggests an additional local lattice change at this temperature. Thus microwave dielectric measurements are sensitive indicators of lattice softening which may be relevant to superconductivity.Comment: 5 pages, 3 ps format figure

A Hybrid model for the origin of photoluminescence from Ge nanocrystals in SiO2_2 matrix

In spite of several articles, the origin of visible luminescence from germanium nanocrystals in SiO$_2$ matrix is controversial even today. Some authors attribute the luminescence to quantum confinement of charge carriers in these nanocrystals. On the other hand, surface or defect states formed during the growth process, have also been proposed as the source of luminescence in this system. We have addressed this long standing query by simultaneous photoluminescence and Raman measurements on germanium nanocrystals embedded in SiO$_2$ matrix, grown by two different techniques: (i) low energy ion-implantation and (ii) atom beam sputtering. Along with our own experimental observations, we have summarized relevant information available in the literature and proposed a \emph{Hybrid Model} to explain the visible photoluminescence from nanocrystalline germanium in SiO$_2$ matrix.Comment: 23 pages, 8 figure

Ab initio phonon dispersion curves and interatomic force constants of barium titanate

The phonon dispersion curves of cubic BaTiO_3 have been computed within a first-principles approach and the results compared to the experimental data. The curves obtained are very similar to those reported for KNbO_3 by Yu and Krakauer [Phys. Rev. Lett. 74, 4067 (1995)]. They reveal that correlated atomic displacements along chains are at the origin of the ferroelectric instability. A simplified model illustrates that spontaneous collective displacements will occur when a dozen of aligned atoms are coupled. The longitudinal interatomic force constant between nearest neighbour Ti and O atoms is relatively weak in comparison to that between Ti atoms in adjacent cells. The small coupling between Ti and O displacements seems however necessary to reproduce a ferroelectric instability.Comment: 12 pages, 4 figure

Diabetic kidney disease in type 2 diabetes: a consensus statement from the Swiss Societies of Diabetes and Nephrology.

Diabetic kidney disease is highly prevalent in patients with type 2 diabetes and is a major cause of end-stage renal disease in Switzerland. Patients with diabetic kidney disease are among the most complex patients in diabetes care. They require a multifactorial and multidisciplinary approach with the goal to slow the decline in glomerular filtration rate (GFR) and cardiovascular morbidity. With this consensus we propose an evidence-based guidance to health care providers involved in the care of type 2 diabetic patients with diabetic kidney disease.First, there is a need to increase physician awareness and improve screening for diabetic kidney disease as early intervention may improve clinical outcomes and the financial burden. Evaluation of estimated GFR (eGFR) and spot urine albumin/creatinine ratio is recommended at least annually. Once it is diagnosed, glucose control and optimisation of blood pressure control with renin-angiotensin system blockers have been recommended as mainstay management of diabetic kidney disease for more than 20 years. Recent, high quality randomised controlled trials have shown that sodium-glucose cotransporter-2 (SGLT2) inhibition slows eGFR decline and cardiovascular events beyond glucose control. Likewise, mineralocorticoid receptor antagonism with finerenone has cardiorenal protective effects in diabetic kidney disease. Glucagon-like peptide-1 (GLP1) receptor agonists improve weight loss if needed, and decrease albuminuria and cardiovascular morbidity. Lipid control is also important to decrease cardiovascular events. All these therapies are included in the treatment algorithms proposed in this consensus. With advancing kidney failure, other challenges may rise, such as hyperkalaemia, anaemia and metabolic acidosis, as well as chronic kidney disease-mineral and bone disorder. These different topics and treatment strategies are discussed in this consensus. Finally, an update on diabetes management in renal replacement therapy such as haemodialysis, peritoneal dialysis and renal transplantation is provided. With the recent developments of efficient therapies for diabetic kidney disease, it has become evident that a consensus document is necessary. We are optimistic that it will significantly contribute to a high-quality care for patients with diabetic kidney disease in Switzerland in the future

Phonon anomalies at the valence transition of SmS : An inelasticX-ray scattering study under pressure

The phonon dispersion curve of SmS under pressure was studied by inelastic x-ray scattering around the pressure-induced valence transition. A significant softening of the longitudinal acoustic modes propagating along the [111] direction was observed spanning a wide $q$ region from ($\frac{2\pi}{3a},\frac{2\pi}{3a},\frac{2\pi}{3a}$) up to the zone boundary as SmS becomes metallic. The largest softening occurs at the zone boundary and stays stable up to the highest measured pressure of 80 kbar while a gradual hardening of the low $q$ modes simultaneously appears. This phonon spectrum indicates favorable conditions for the emergence of pressure-induced superconductivity in SmS.Comment: 4 pages, 3 figure

Origin of magnetoelectric behavior in BiFeO3_3

The magnetoelectric behavior of BiFeO$_3$ has been explored on the basis of accurate density functional calculations. The structural, electronic, magnetic, and ferroelectric properties of BiFeO$_3$ are predicted correctly without including strong correlation effect in the calculation. Moreover, the experimentally-observed elongation of cubic perovskite-like lattice along the [111] direction is correctly reproduced. At high pressure we predicted a pressure-induced structural transition and the total energy calculations at expanded lattice show two lower energy ferroelectric phases, closer in energy to the ground state phase. Band-structure calculations show that BiFeO$_3$ will be an insulator in A- and G-type antiferromagnetic phases and a metal in other magnetic configurations. Chemical bonding in BiFeO$_3$ has been analyzed using various tools and electron localization function analysis shows that stereochemically active lone-pair electrons at the Bi sites are responsible for displacements of the Bi atoms from the centro-symmetric to the noncentrosymmetric structure and hence the ferroelectricity. A large ferroelectric polarization (88.7 $\mu$C/cm$^{2}$) is predicted in accordance with recent experimental findings. The net polarization is found to mainly ($>$ 98%) originate from Bi atoms. Moreover the large scatter in experimentally reported polarization values is due to the large anisotropy in the spontaneous polarization.Comment: 19 pages, 12 figures, 4 table

Third order dielectric susceptibility in a model quantum paraelectric

In the context of perovskite quantum paraelectrics, we study the effects of a quadrupolar interaction $J_q$, in addition to the standard dipolar one $J_d$. We concentrate here on the nonlinear dielectric response $\chi_{P}^{(3)}$, as the main response function sensitive to quadrupolar (in our case antiquadrupolar) interactions. We employ a 3D quantum four-state lattice model and mean-field theory. The results show that inclusion of quadrupolar coupling of moderate strength ($J_q \sim {{1}\over{4}} J_d$) is clearly accompanied by a double change of sign of $\chi_{P}^{(3)}$ from negative to positive, near the quantum temperature $T_Q$ where the quantum paraelectric behaviour sets in. We fit our $\chi_{P}^{(3)}$ to recent experimental data for SrTiO$_3$, where the sign change is identified close to $T_Q \sim 37 K$.Comment: 22 page

Phase transitions in BaTiO3_3 from first principles

We develop a first-principles scheme to study ferroelectric phase transitions for perovskite compounds. We obtain an effective Hamiltonian which is fully specified by first-principles ultra-soft pseudopotential calculations. This approach is applied to BaTiO$_3$, and the resulting Hamiltonian is studied using Monte Carlo simulations. The calculated phase sequence, transition temperatures, latent heats, and spontaneous polarizations are all in good agreement with experiment. The order-disorder vs.\ displacive character of the transitions and the roles played by different interactions are discussed.Comment: 13 page

First-principles theory of ferroelectric phase transitions for perovskites: The case of BaTiO3

We carry out a completely first-principles study of the ferroelectric phase transitions in BaTiO$_3$. Our approach takes advantage of two features of these transitions: the structural changes are small, and only low-energy distortions are important. Based on these observations, we make systematically improvable approximations which enable the parameterization of the complicated energy surface. The parameters are determined from first-principles total-energy calculations using ultra-soft pseudopotentials and a preconditioned conjugate-gradient scheme. The resulting effective Hamiltonian is then solved by Monte Carlo simulation. The calculated phase sequence, transition temperatures, latent heats, and spontaneous polarizations are all in good agreement with experiment. We find the transitions to be intermediate between order-disorder and displacive character. We find all three phase transitions to be of first order. The roles of different interactions are discussed.Comment: 33 pages latex file, 9 figure