Structure and elastic properties of Mg(OH)2_2 from density functional theory

The structure, lattice dynamics and mechanical properties of the magnesium hydroxide have been investigated with static density functional theory calculations as well as \it {ab initio} molecular dynamics. The hypothesis of a superstructure existing in the lattice formed by the hydrogen atoms has been tested. The elastic constants of the material have been calculated with static deformations approach and are in fair agreement with the experimental data. The hydrogen subsystem structure exhibits signs of disordered behaviour while maintaining correlations between angular positions of neighbouring atoms. We establish that the essential angular correlations between hydrogen positions are maintained to the temperature of at least 150 K and show that they are well described by a physically motivated probabilistic model. The rotational degree of freedom appears to be decoupled from the lattice directions above 30K

First-principles study of orthorhombic CdTiO3 perovskite

In this work we perform an ab-initio study of CdTiO3 perovskite in its orthorhombic phase using FLAPW method. Our calculations help to decide between the different cristallographic structures proposed for this perovskite from X-Ray measurements. We compute the electric field gradient tensor (EFG) at Cd site and obtain excellent agreement with available experimental information from a perturbed angular correlation (PAC) experiment. We study EFG under an isotropic change of volume and show that in this case the widely used "point charge model approximation" to determine EFG works quite well.Comment: 4 pages, 1 figure. Accepted in Physical Review

Revalidation and electronic cataract surgery audit: a Scottish survey on current practice and opinion

PURPOSE: To determine current knowledge and opinion on revalidation, and methods of cataract surgery audit in Scotland and to outline the current and future possibilities for electronic cataract surgery audit. METHODS: In 2010 we conducted a prospective, cross-sectional, Scottish-wide survey on revalidation knowledge and opinion, and cataract audit practice among all senior NHS ophthalmologists. Results were anonymised and recorded manually for analysis. RESULTS: In all, 61% of the ophthalmologists surveyed took part. Only 33% felt ready to take part in revalidation, whereas 76% felt they did not have adequate information about the process. Also, 71% did not feel revalidation would improve patient care, but 85% agreed that cataract surgery audit is essential for ophthalmic practice. In addition, 91% audit their cataract outcomes; 52% do so continuously. Further, 63% audit their subspecialist surgical results. Only 25% audit their cataract surgery practice electronically, and only 12% collect clinical data using a hospital PAS system. Funding and system incompatibility were the main reasons cited for the lack of electronic audit setup. Currently, eight separate hospital IT patient administration systems are used across 14 health boards in Scotland. CONCLUSION: Revalidation is set to commence in 2012. The Royal College of Ophthalmologists will use cataract outcome audit as a tool to ensure surgical competency for the process. Retrospective manual auditing of cataract outcome is time consuming, and can be avoided with an electronic system. Scottish ophthalmologists view revalidation with scepticism and appear to have inadequate knowledge of the process. However, they strongly agree with the concept of cataract surgery audit. The existing and future electronic applications that may support surgical audit are commercial electronic records, web-based applications, centrally funded software applications, and robust NHS connections between community and hospital

Characterization of Ordering in A-Site Deficient Perovskite Ca1-xLa2x/3TiO3 Using STEM/EELS

The vacancy ordering behavior of an A-site deficient perovskite system, Ca1-xLa2x/3TiO3, was studied using atomic resolution scanning transmission electron microscopy (STEM) in conjunction with electron energy-loss spectroscopy (EELS), with the aim of determining the role of A-site composition changes. At low La content (x = 0.2), adopting Pbnm symmetry, there was no indication of long-range ordering. Domains, with clear boundaries, were observed in bright-field (BF) imaging, but were not immediately visible in the corresponding high-angle annular dark-field (HAADF) image. These boundaries, with the aid of displacement maps from A-site cations in the HAADF signal, are shown to be tilt boundaries. At the La-rich end of the composition (x = 0.9), adopting Cmmm symmetry, long-range ordering of vacancies and La3+ ions was observed, with alternating La-rich and La-poor layers on (001)p planes, creating a double perovskite lattice along the c axis. These highly ordered domains can be found isolated within a random distribution of vacancies/La3+, or within a large population, encompassing a large volume. In regions with a high number density of double perovskite domains, these highly ordered domains were separated by twin boundaries, with 90° or 180° lattice rotations across boundaries. The occurrence and characteristics of these ordered structures are discussed and compared with similar perovskite systems

Antiferromagnetism in the magnetoelectric effect single crystal LiMnPO4_4

Elastic and inelastic neutron scattering studies reveal details of the antiferromagnetic tansition and intriguing spin-dynamics in the magneto-electric effect single crystal LiMnPO$_4$. The elastic scattering studies confirm the system is antiferromagnetic (AFM) below $T_N$=33.75 K with local magnetic moments (Mn$^{2+}$; $S = 5/2$) that are aligned along the crystallographic a-axis. The spin-wave dispersion curves propagating along the three principal axes, determined by inelastic scattering, are adequately modeled in the linear spin-wave framework assuming a spin-Hamiltonian that is parameterized by inter- and in-plane nearest- and next-nearest-neighbor interactions, and by easy-plane anisotropy. The temperature dependence of the spin dynamics makes this an excellent model many-body spin system to address the question of the relationship between spin-wave excitations and the order parameter

Risk Predictors and Symptom Features of Long COVID Within a Broad Primary Care Patient Population Including Both Tested and Untested Patients

Introduction: Symptoms may persist after the initial phases of COVID-19 infection, a phenomenon termed long COVID. Current knowledge on long COVID has been mostly derived from test-confirmed and hospitalized COVID-19 patients. Data are required on the burden and predictors of long COVID in a broader patient group, which includes both tested and untested COVID-19 patients in primary care. Methods: This is an observational study using data from Platform C19, a quality improvement program-derived research database linking primary care electronic health record data (EHR) with patient-reported questionnaire information. Participating general practices invited consenting patients aged 18– 85 to complete an online questionnaire since 7th August 2020. COVID-19 self-diagnosis, clinician-diagnosis, testing, and the presence and duration of symptoms were assessed via the questionnaire. Patients were considered present with long COVID if they reported symptoms lasting ≥ 4 weeks. EHR and questionnaire data up till 22nd January 2021 were extracted for analysis. Multivariable regression analyses were conducted comparing demographics, clinical characteristics, and presence of symptoms between patients with long COVID and patients with shorter symptom duration. Results: Long COVID was present in 310/3151 (9.8%) patients with self-diagnosed, clinician-diagnosed, or test-confirmed COVID-19. Only 106/310 (34.2%) long COVID patients had test-confirmed COVID-19. Risk predictors of long COVID were age ≥ 40 years (adjusted Odds Ratio [AdjOR]=1.49 [1.05– 2.17]), female sex (adjOR=1.37 [1.02– 1.85]), frailty (adjOR=2.39 [1.29– 4.27]), visit to A&E (adjOR=4.28 [2.31– 7.78]), and hospital admission for COVID-19 symptoms (adjOR=3.22 [1.77– 5.79]). Aches and pain (adjOR=1.70 [1.21– 2.39]), appetite loss (adjOR=3.15 [1.78– 5.92]), confusion and disorientation (adjOR=2.17 [1.57– 2.99]), diarrhea (adjOR=1.4 [1.03– 1.89]), and persistent dry cough (adjOR=2.77 [1.94– 3.98]) were symptom features statistically more common in long COVID. Conclusion: This study reports the factors and symptom features predicting long COVID in a broad primary care population, including both test-confirmed and the previously missed group of COVID-19 patients