Ab initio Hartree-Fock Born effective charges of LiH, LiF, LiCl, NaF, and NaCl

We use the Berry-phase-based theory of macroscopic polarization of dielectric crystals formulated in terms of Wannier functions, and state-of-the-art Gaussian basis functions, to obtain benchmark ab initio Hartree-Fock values of the Born effective charges of ionic compounds LiH, LiF, LiCl, NaF, and NaCl. We find excellent agreement with the experimental values for all the compounds except LiCl and NaCl, for which the disagreement with the experiments is close to 10% and 16%, respectively. This may imply the importance of many-body effects in those systems.Comment: 11 pages, Revtex, 2 figures (included), to appear in Phys. Rev. B April 15, 200

The physics of dynamical atomic charges: the case of ABO3 compounds

Based on recent first-principles computations in perovskite compounds, especially BaTiO3, we examine the significance of the Born effective charge concept and contrast it with other atomic charge definitions, either static (Mulliken, Bader...) or dynamical (Callen, Szigeti...). It is shown that static and dynamical charges are not driven by the same underlying parameters. A unified treatment of dynamical charges in periodic solids and large clusters is proposed. The origin of the difference between static and dynamical charges is discussed in terms of local polarizability and delocalized transfers of charge: local models succeed in reproducing anomalous effective charges thanks to large atomic polarizabilities but, in ABO3 compounds, ab initio calculations favor the physical picture based upon transfer of charges. Various results concerning barium and strontium titanates are presented. The origin of anomalous Born effective charges is discussed thanks to a band-by-band decomposition which allows to identify the displacement of the Wannier center of separated bands induced by an atomic displacement. The sensitivity of the Born effective charges to microscopic and macroscopic strains is examined. Finally, we estimate the spontaneous polarization in the four phases of barium titanate.Comment: 25 pages, 6 Figures, 10 Tables, LaTe

Phonons and related properties of extended systems from density-functional perturbation theory

This article reviews the current status of lattice-dynamical calculations in crystals, using density-functional perturbation theory, with emphasis on the plane-wave pseudo-potential method. Several specialized topics are treated, including the implementation for metals, the calculation of the response to macroscopic electric fields and their relevance to long wave-length vibrations in polar materials, the response to strain deformations, and higher-order responses. The success of this methodology is demonstrated with a number of applications existing in the literature.Comment: 52 pages, 14 figures, submitted to Review of Modern Physic

Real-Space Mesh Techniques in Density Functional Theory

This review discusses progress in efficient solvers which have as their foundation a representation in real space, either through finite-difference or finite-element formulations. The relationship of real-space approaches to linear-scaling electrostatics and electronic structure methods is first discussed. Then the basic aspects of real-space representations are presented. Multigrid techniques for solving the discretized problems are covered; these numerical schemes allow for highly efficient solution of the grid-based equations. Applications to problems in electrostatics are discussed, in particular numerical solutions of Poisson and Poisson-Boltzmann equations. Next, methods for solving self-consistent eigenvalue problems in real space are presented; these techniques have been extensively applied to solutions of the Hartree-Fock and Kohn-Sham equations of electronic structure, and to eigenvalue problems arising in semiconductor and polymer physics. Finally, real-space methods have found recent application in computations of optical response and excited states in time-dependent density functional theory, and these computational developments are summarized. Multiscale solvers are competitive with the most efficient available plane-wave techniques in terms of the number of self-consistency steps required to reach the ground state, and they require less work in each self-consistency update on a uniform grid. Besides excellent efficiencies, the decided advantages of the real-space multiscale approach are 1) the near-locality of each function update, 2) the ability to handle global eigenfunction constraints and potential updates on coarse levels, and 3) the ability to incorporate adaptive local mesh refinements without loss of optimal multigrid efficiencies.Comment: 70 pages, 11 figures. To be published in Reviews of Modern Physic

Mechanical properties and electrical conductivity performance of ECAP processed AA2024 alloy

266-269This paper presents an experimental examination of AA2024 aluminium alloy through Equal Channel Angular Pressing (ECAP), annealing, and ECAPed plus aging applications. The aim of this study is to compare and observe the effects of the a forecited processes in terms of hardness and electrical conductivity. ECAP is one of the frequently used methods for Severe Plastic Deformation (SPD). SPD give rises to obtain stronger mechanical properties of materials as an improvement technique in material science. Four AA2024 specimens are prepared. One is as received sample, second is annealed AA2024, third one is ECAP processed and the last one is ECAP and then aging processed form. Hardness measurement is done as mechanical properties investigation. In addition, microstructure behaviour with SEM is studied. Once again, electrical conductivity of all four specimens are examined. All parameters are compared with each other. After annealing process the hardness of AA2024 is reduced according to as received form. ECAP increased the hardness, despite this, the highest hardness value is observed on ECAPed plus aging processed sample. The electrical conductivity of AA2024 is increased after annealing process according to as received form. However, it reduced after ECAPed plus aging process. Nevertheless, ECAPed sample gained more conductivity and has the least resistivity

Comparative Analysis of Mesenchymal Stem Cells from Bone Marrow, Adipose Tissue, and Dental Pulp as Sources of Cell Therapy for Zone of Stasis Burns

Introduction: The implantation of mesenchymal stem cells (MSCs) has been shown to exert benefits for the survival of the zone-of-stasis. However, the clinical experience indicates the importance of selecting the right source and type of stem cells. Therefore, we planned the current study to perform a quantitative comparison of MSCs isolated from three different sources to provide information useful in selection of the optimal source and to see whether critical mechanisms are conserved between different populations. Methods: The protective effects of MSCs derived from bone marrow, adipose tissue and dental pulp were compared in a rat model of thermal trauma. The stasis zones were evaluated 72 h after the burn using histochemistry, immunohistochemistry and biochemistry. Results: Gross evaluation of burn wounds revealed that the differences between the mean percentages of the calculated necrotic areas weren't statistically significant. Semi-quantitative grading of the histopathological findings revealed that there were no significant differences between damage scores. Immunohistochemical assessment of apoptotic and necrotic cell deaths revealed that the differences between the mean numbers of apoptotic and necrotic cells weren't statistically significant. Myeloperoxidase activity was found to be significantly lower in the adipose tissue group. Biochemical and immunohistochemical assessment of tissue malondialdehyde revealed that the differences between the groups weren't statistically significant. Finally, the number of neo-vessels in the dental pulp group was found to be significantly higher. Conclusion: Our findings suggest that bone marrow, adipose tissue and dental pulp may serve as a universal donor MSC source for the prevention of burn wound progression. © 2018, Copyright © 2018 Taylor & Francis Group, LLC

Comparative Analysis of Mesenchymal Stem Cells from Bone Marrow, Adipose Tissue, and Dental Pulp as Sources of Cell Therapy for Zone of Stasis Burns.

Introduction: The implantation of mesenchymal stem cells (MSCs) has been shown to exert benefits for the survival of the zone-of-stasis. However, the clinical experience indicates the importance of selecting the right source and type of stem cells. Therefore, we planned the current study to perform a quantitative comparison of MSCs isolated from three different sources to provide information useful in selection of the optimal source and to see whether critical mechanisms are conserved between different populations. Methods: The protective effects of MSCs derived from bone marrow, adipose tissue and dental pulp were compared in a rat model of thermal trauma. The stasis zones were evaluated 72 h after the burn using histochemistry, immunohistochemistry and biochemistry. Results: Gross evaluation of burn wounds revealed that the differences between the mean percentages of the calculated necrotic areas weren't statistically significant. Semi-quantitative grading of the histopathological findings revealed that there were no significant differences between damage scores. Immunohistochemical assessment of apoptotic and necrotic cell deaths revealed that the differences between the mean numbers of apoptotic and necrotic cells weren't statistically significant. Myeloperoxidase activity was found to be significantly lower in the adipose tissue group. Biochemical and immunohistochemical assessment of tissue malondialdehyde revealed that the differences between the groups weren't statistically significant. Finally, the number of neo-vessels in the dental pulp group was found to be significantly higher. Conclusion: Our findings suggest that bone marrow, adipose tissue and dental pulp may serve as a universal donor MSC source for the prevention of burn wound progression