Angell plot from the potential energy landscape perspective.

Within the scenario of the potential energy landscape (PEL), a thermodynamic model has been developed to uncover the physics behind the Angell plot. In our model, by separating the barrier distribution in PELs into a Gaussian-like and a power-law form, we obtain a general relationship between the relaxation time and the temperature. The wide range of the experimental data in the Angell plot, as well as the molecular-dynamics data, can be excellently fitted by two characteristic parameters, the effective barrier (ω) and the effective width (σ) of a Gaussian-like distribution. More importantly, the fitted ω and σ^{2} for all glasses are found to have a simple linear relationship within a very narrow band, and fragile and strong glasses are well separated in the ω-σ^{2} plot, which indicates that glassy states appear only in a specific region of the PEL.

PASP: Property analysis and simulation package for materials.

We have developed a software package, namely, PASP (Property Analysis and Simulation Package for materials), to analyze the structural, electronic, magnetic, and thermodynamic properties of complex condensed matter systems. Our package integrates several functionalities including symmetry analysis, global structure searching methods, effective Hamiltonian methods, and Monte Carlo simulation methods. In conjunction with first-principles calculations, PASP has been successfully applied to diverse physical systems. In this paper, we give a brief introduction to its main features and underlying theoretical formulism. Some typical applications are provided to demonstrate the usefulness, high efficiency, and reliability of PASP. We expect that further developments will make PASP a general-purpose tool for material simulation and property calculation of condensed matters.

Two-Dimensional SiS Layers with Promising Electronic and Optoelectronic Properties: Theoretical Prediction.

Two-dimensional (2D) semiconductors can be very useful for novel electronic and optoelectronic applications because of their good material properties. However, all current 2D materials have shortcomings that limit their performance. As a result, new 2D materials are highly desirable. Using atomic transmutation and differential evolution global optimization methods, we identified two group IV-VI 2D materials, Pma2-SiS and silicene sulfide. Pma2-SiS is found to be both chemically, energetically, and thermally stable. Most importantly, Pma2-SiS has shown good electronic and optoelectronic properties, including direct bandgaps suitable for solar cells, good mobility for nanoelectronics, good flexibility of property tuning by layer control and applied strain, and good air stability as well. Therefore, Pma2-SiS is expected to be a promising 2D material in the field of 2D electronics and optoelectronics. The designing principles demonstrated in identifying these two tantalizing examples have great potential to accelerate the finding of new functional 2D materials.

Key factors of therapeutic effects for surgery in patients with cirrhotic portal hypertension.

OBJECTIVE: In the clinical management of cirrhotic portal hypertension, surgery is often necessary; however, the operative mortality rate is high. PATIENTS AND METHODS: Data from 161 patients, who underwent surgery for cirrhotic portal hypertension, were analyzed, and 24 potential predictors of surgical outcome were assessed. A Kruskal-Wallis rank sum test was used for single-factor comparisons, and multivariate logistic regression for multifactor comparisons to identify key factors for poor surgical outcomes and calculate their scores. RESULTS: Six predictors of poor surgical outcomes were identified: postoperative bleeding within 30 h of > 2 L, with a score of 3; severe liver atrophy (an anteroposterior diameter of the left lobe of ≤ 55 mm and an oblique diameter of the right lobe ≤ 110 mm), with a score of 3; a base excess of <-3 mmol/L, with a score of 3; a platelet count of <3 T/L, with a score of 2; an amount of intraoperative bleeding of > 2 L, with a score of 2; and a red blood cell count of < 3 G/L, with a score of 1. For patients with good outcome (n = 147), all patients had a score of ≤ 3, except one patient who had a score of 4. With respect to patients who died (n = 14), all had a score of ≥ 5, except one patient who had a score of 4. A significant difference was observed between the two groups (p < 0.05). The mortality was 100% in patients with a score of ≥ 7. CONCLUSIONS: Six key factors for poor surgical outcomes were identified in this study. Operative mortality appears to be significantly increased in patients with a score of 5-6. Surgery should be contraindicated in patients with a score of ≥ 7. To reduce mortality, close attention should be paid to preoperative and intraoperative treatment and prevention to achieve a score of < 4.

Lattice-distortion Induced Magnetic Transition from Low-temperature Antiferromagnetism to High-temperature Ferrimagnetism in Double Perovskites A2FeOsO6 (A = Ca, Sr).

High-temperature insulating ferrimagnetism is investigated in order to further reveal its physical mechanisms, as well as identify potentially important scientific and practical applications relative to spintronics. For example, double perovskites such as Sr2FeOsO6 and Ca2FeOsO6 are shown to have puzzling magnetic properties. The former is a low-temperature antiferromagnet while the latter is a high-temperature insulating ferrimagnet. In order to understand the underlying mechanisms, we have investigated the frustrated magnetism of A2FeOsO6 by employing density functional theory and maximally-localized Wannier functions. We find lattice distortion enhances the antiferromagnetic nearest-neighboring Fe-O-Os interaction, however weakens the antiferromagnetic interactions via the Os-O-O-Os and Fe-O-Os-O-Fe paths, so is therefore responsible for the magnetic transition from the low-temperature antiferromagnetism to the high-temperature ferrimagnetism as the decrease of the A(2+) ion radii. Also discussed is the 5d(3)-3d(5) superexchange. We propose that such superexchange is intrinsically antiferromagnetic instead of ferromagnetic as previously thought. Our work clearly illustrates the magnetic frustration can be effectively relieved by lattice distortion, thus paving the way for tuning of complex magnetism in yet other 3d-5d (4d) double perovskites.

Self-regulation mechanism for charged point defects in hybrid halide perovskites.

Hybrid halide perovskites such as methylammonium lead iodide (CH3NH3PbI3) exhibit unusually low free-carrier concentrations despite being processed at low-temperatures from solution. We demonstrate, through quantum mechanical calculations, that an origin of this phenomenon is a prevalence of ionic over electronic disorder in stoichiometric materials. Schottky defect formation provides a mechanism to self-regulate the concentration of charge carriers through ionic compensation of charged point defects. The equilibrium charged vacancy concentration is predicted to exceed 0.4% at room temperature. This behavior, which goes against established defect conventions for inorganic semiconductors, has implications for photovoltaic performance.

Tuning the band structure and superconductivity in single-layer FeSe by interface engineering.

The interface between transition metal compounds provides a rich playground for emergent phenomena. Recently, significantly enhanced superconductivity has been reported for single-layer FeSe on Nb-doped SrTiO3 substrate. Yet it remains mysterious how the interface affects the superconductivity. Here we use in situ angle-resolved photoemission spectroscopy to investigate various FeSe-based heterostructures grown by molecular beam epitaxy, and uncover that electronic correlations and superconducting gap-closing temperature (Tg) are tuned by interfacial effects. Tg up to 75 K is observed in extremely tensile-strained single-layer FeSe on Nb-doped BaTiO3, which sets a record high pairing temperature for both Fe-based superconductor and monolayer-thick films, providing a promising prospect on realizing more cost-effective superconducting device. Moreover, our results exclude the direct correlation between superconductivity and tensile strain or the energy of an interfacial phonon mode, and highlight the critical and non-trivial role of FeSe/oxide interface on the high Tg, which provides new clues for understanding its origin.

Measurement of an enhanced superconducting phase and a pronounced anisotropy of the energy gap of a strained FeSe single layer in FeSe/Nb:SrTiO3/KTaO3 heterostructures using photoemission spectroscopy.

Single-layer FeSe films with an extremely expanded in-plane lattice constant of 3.99±0.02 Å are fabricated by epitaxially growing FeSe/Nb:SrTiO3/KTaO3 heterostructures and studied by in situ angle-resolved photoemission spectroscopy. Two elliptical electron pockets at the Brillouin zone corner are resolved with negligible hybridization between them, indicating that the symmetry of the low-energy electronic structure remains intact as a freestanding single-layer FeSe, although it is on a substrate. The superconducting gap closes at a record high temperature of 70 K for the iron-based superconductors. Intriguingly, the superconducting gap distribution is anisotropic but nodeless around the electron pockets, with minima at the crossings of the two pockets. Our results place strong constraints on current theories.

What are grain boundary structures in graphene?

We have developed a new global optimization method for the determination of the interface structure based on the differential evolution algorithm. Here, we applied this method to search for the ground state atomic structures of the grain boundary (GB) between armchair and zigzag oriented graphene. We find two new grain boundary structures with a considerably lower formation energy of about 1 eV nm(-1) than those of the previously widely used structural models. We also systematically investigate the symmetric GBs with the GB angle ranging from 0° to 60°, and find some new GB structures. Surprisingly, for an intermediate GB angle, the formation energy does not depend monotonically on the defect concentration. We also discovered an interesting linear relationship between the GB density and the GB angle. Our new method provides an important novel route for the determination of GB structures and other interface structures, and our comprehensive study on GB structures could provide new structural information and guidelines to this area.

Effect of surgery treatment on hypersplenism caused by cirrhotic portal hypertension.

AIM: Aim of the study was to summarize the types and quantities of peripheral hematocytopenia in the patients of hypersplenism caused by cirrhotic portal hypertension and investigate the effect of surgery, including splenectomy on the patient's peripheral blood cells and liver function. METHODS: The quantities of peripheral blood cells in the 322 patients of hypersplenism, caused by cirrhotic portal hypertension, were retrospectively studied. Then, the preoperative and postoperative values of peripheral blood cells and liver function were compared in 266 patients who were followed up. The liver function was scored and graded according to Child-Pugh scoring system. RESULTS: The study enrolled 322 patients who showed hematocytopenia, including multi-hemocyte decrease in 206 patients (64%) and simple hemocyte decrease in 116 patients (36%). After surgical treatment in the 226 patients who were followed up, the quantities of peripheral blood cells significantly increased (P<0.01), Child-Pugh grade A increased by 32 patients (14.2%), while Child-Pugh grade C increased only by 2 patients (0.9%), the liver function scores decreased (P<0.05). CONCLUSION: Hypersplenism caused by cirrhotic portal hypertension mainly manifests as a multi-hemocyte decrease and rarely shows single types of hematocytopenia. Surgical intervention including splenectomy can increase the reduction of hemocytes and promote the recovery of liver function.

Towards direct-gap silicon phases by the inverse band structure design approach.

Diamond silicon (Si) is the leading material in the current solar cell market. However, diamond Si is an indirect band gap semiconductor with a large energy difference (2.3 eV) between the direct gap and the indirect gap, which makes it an inefficient absorber of light. In this work, we develop a novel inverse band structure design approach based on the particle swarming optimization algorithm to predict the metastable Si phases with better optical properties than diamond Si. Using our new method, we predict a cubic Si(20) phase with quasidirect gaps of 1.55 eV, which is a promising candidate for making thin-film solar cells.

Evolutive and structural characterization of Nostoc commune iron-superoxide dismutase that is fit for modification.

Superoxide dismutase (SOD) has extensive clinical applications for protecting organisms from toxic oxidation. In this study, the integrated iron-superoxide dismutase gene (fe-sod) coding sequence of Nostoc commune stain CHEN was cloned from genomic DNA and compared to sods from other reported algae. These analyses of immunology and phylogenetics indicated that this Fe-SOD is considerably homologous with SODs from lower prokaryotes (Fe-SOD or Mn-SOD) but not those from higher animals (Cu/Zn-SOD). In addition, the N. commune Fe-SOD shows 67 to 93% protein sequence identity to 10 other algal Fe-SODs (or Mn-SODs) and 69 to 93% gene sequence identity. Rare nonsynonymous substitutions imply that algal SODs are being subjected to strong natural selection. Interestingly, the N. commune Fe-SOD enzyme molecule has a compact active center that is highly conserved (38.1% of residues are absolutely conserved), and 2 loose ends localized outside the molecule and inclined to mutate (only 11.5% of residues are absolutely conserved). Based on associative analyses of evolution, structure, and function, this special phenomenon is attributed to function-dependent evolution through negative natural selection. Under strong natural selection, although the mutation is random on the gene level, the exterior region is inclined to mutate on the protein level owing to more nonsynonymous substitutions in the exterior region, which demonstrates the theoretical feasibility of modifying Fe-SOD on its ends to overcome its disadvantages in clinical applications.

Strong Dzyaloshinskii-Moriya interaction and origin of ferroelectricity in Cu2OSeO3.

By performing density functional calculations, we investigate the origin of the Skyrmion state and ferroelectricity in Cu2OSeO3. We find that the Dzyaloshinskii-Moriya interactions between the two different kinds of Cu ions are extremely strong and induce the helical ground state and the Skyrmion state in the absence and presence of a magnetic field, respectively. On the basis of the general model for the spin-order induced polarization, we propose that the ferroelectric polarization of Cu2OSeO3 in the collinear ferrimagnetic state arises from an unusual mechanism, i.e., the single-spin-site contribution due to the spin-orbit coupling.

Size-dependent melting behavior of iron nanoparticles by replica exchange molecular dynamics.

Using the replica-exchange molecular dynamics method (REMD), we have investigated the size dependence of the melting behavior of iron nanoparticles. Comparing to conventional molecular dynamics (MD), the REMD method is found to be very efficient in determining the melting point by avoiding superheating and undercooling phenomena. With accurate determination of the melting point, we find that the melting temperature does not follow linearly with the inverse of size. By incorporating the size dependent thickness of surface liquid layer which is observed in our simulation, we propose a revised liquid skin melting model to describe the size dependent melting temperature.

Giant ferroelectric polarization of CaMn7O12 induced by a combined effect of Dzyaloshinskii-Moriya interaction and exchange striction.

By extending our general spin-current model to noncentrosymmetric spin dimers and performing density functional calculations, we investigate the causes for the helical magnetic order and the origin of the giant ferroelectric polarization of CaMn7O12. The giant ferroelectric polarization is proposed to be caused by the symmetric exchange striction due to the canting of the Mn4+ spin arising from its strong Dzyaloshinskii-Moriya interaction. Our study suggests that CaMn7O12 may exhibit a novel magnetoelectric coupling mechanism in which the magnitude of the polarization is governed by the exchange striction, but the direction of the polarization by the chirality of the helical magnetic order.

Strain effect on the diffusion of interstitial Mn in GaAs.

The influence of external strain on the diffusion barriers of interstitial Mn in GaAs is studied using the first-principles calculations within the density functional theory. The diffusion barrier changes with strain in different manners: linear on the tensile strain and nonlinear on compressive strain, in contrast to the linear behavior of the continuum elastic model. The discrepancy between the continuum elastic model and the results of the first-principles method is attributed to the energy-level crossing caused by strain. Moreover, we find that the external strain can not only effectively change the diffusion barrier (even to zero, at certain strain), but also the position of saddle points along the migration path. Our finding provides an alternative way to reduce the population of interstitial Mn in GaAs, thus correspondingly to increase the Curie temperature of this system.

First principles study of adsorption of O2 on Al surface with hybrid functionals.

Adsorption of O(2) molecule on Al surface has been a long standing puzzle for the first principles calculation. We have studied the adsorption of O(2) molecule on the Al(111) surface using hybrid functionals. In contrast to the previous local-density approximation/gradient-corrected approximation, the present calculations with hybrid functionals successfully predict that O(2) molecule can be absorbed on the Al(111) surface with a barrier around 0.2-0.4 eV, which is in good agreement with experiments. Our calculations predict that the lowest unoccupied molecular orbital of O(2) molecule is higher than the Fermi level of the Al(111) surface, which is responsible for the barrier of the O(2) adsorption.

General theory for the ferroelectric polarization induced by spin-spiral order.

The ferroelectric polarization of triangular-lattice antiferromagnets induced by helical spin-spiral order is not explained by any existing model of magnetic-order-driven ferroelectricity. We resolve this problem by developing a general theory for the ferroelectric polarization induced by spin-spiral order and then by evaluating the coefficients needed to specify the general theory on the basis of density functional calculations. Our theory correctly describes the ferroelectricity of triangular-lattice antiferromagnets driven by helical spin-spiral order and incorporates known models of magnetic-order-driven ferroelectricity as special cases.