AFLOW-QHA3P: Robust and automated method to compute thermodynamic properties of solids

Accelerating the calculations of finite-temperature thermodynamic properties is a major challenge for rational materials design. Reliable methods can be quite expensive, limiting their applicability in autonomous high-throughput workflows. Here, the three-phonon quasiharmonic approximation (QHA) method is introduced, requiring only three phonon calculations to obtain a thorough characterization of the material. Leveraging a Taylor expansion of the phonon frequencies around the equilibrium volume, the method efficiently resolves the volumetric thermal expansion coefficient, specific heat at constant pressure, the enthalpy, and bulk modulus. Results from the standard QHA and experiments corroborate the procedure, and additional comparisons are made with the recently developed self-consistent QHA. The three approaches—three-phonon, standard, and self-consistent QHAs—are all included within the open-source ab initio framework aflow, allowing the automated determination of properties with various implementations within the same framework

Suppression of Higgsino mediated proton decay by cancellations in GUTs and strings

A mechanism for the enhancement for proton lifetime in supersymmetric/supergravity (SUSY/SUGRA) grand unified theories (GUTs) and in string theory models is discussed where Higgsino mediated proton decay arising from color triplets (anti-triplets) with charges $Q=-1/3(1/3)$ and $Q=-4/3(4/3)$ is suppressed by an internal cancellation due to contributions from different sources. We exhibit the mechanism for an SU(5) model with $45_H+\bar{45}_H$ Higgs multiplets in addition to the usual Higgs structure of the minimal model. This model contains both $Q=-1/3(1/3)$ and $Q=-4/3(4/3)$ Higgs color triplets (anti-triplets) and simple constraints allow for a complete suppression of Higgsino mediated proton decay. Suppression of proton decay in an SU(5) model with Planck scale contributions is also considered. The suppression mechanism is then exhibited for an SO(10) model with a unified Higgs structure involving $144_H+\bar{144}_H$ representations.The SU(5) decomposition of $144_H+\bar{144}_H$ contains $5_H+\bar 5_H$ and $45_H+\bar{45}_H$ and the cancellation mechanism arises among these contributions which mirrror the SU(5) case. The cancellation mechanism appears to be more generally valid for a larger class of unification models. Specifically the cancellation mechanism may play a role in string model constructions to suppress proton decay from dimension five operators. The mechanism allows for the suppression of proton decay consistent with current data allowing for the possibility that proton decay may be visible in the next round of nucleon stability experiment.Comment: 26 pages, no figures. Revtex 4. To appear in Physical Review

31P NMR study of Na2CuP2O7: a S=1/2 two-dimensional Heisenberg antiferromagnetic system

The magnetic properties of Na2CuP2O7 were investigated by means of 31P nuclear magnetic resonance (NMR), magnetic susceptibility, and heat capacity measurements. We report the 31P NMR shift, the spin-lattice 1/T1, and spin-spin 1/T2 relaxation-rate data as a function of temperature T. The temperature dependence of the NMR shift K(T) is well described by the S=1/2 square lattice Heisenberg antiferromagnetic (HAF) model with an intraplanar exchange of J/k_B \simeq 18\pm2 K and a hyperfine coupling A = (3533\pm185) Oe/mu_B. The 31P NMR spectrum was found to broaden abruptly below T \sim 10 K signifying some kind of transition. However, no anomaly was noticed in the bulk susceptibility data down to 1.8 K. The heat capacity appears to have a weak maximum around 10 K. With decrease in temperatures, the spin-lattice relaxation rate 1/T1 decreases monotonically and appears to agree well with the high temperature series expansion expression for a S = 1/2 2D square lattice.Comment: 12 pages, 8 figures, submitted to J. Phys.: Cond. Ma

Synthesis, Structure and Properties of Tetragonal Sr2M3As2O2 (M3 = Mn3, Mn2Cu and MnZn2) Compounds Containing Alternating CuO2-Type and FeAs-Type Layers

Polycrystalline samples of Sr2Mn2CuAs2O2, Sr2Mn3As2O2, and Sr2Zn2MnAs2O2 were synthesized. Their temperature- and applied magnetic field-dependent structural, transport, thermal, and magnetic properties were characterized by means of x-ray and neutron diffraction, electrical resistivity rho, heat capacity, magnetization and magnetic susceptibility measurements. These compounds have a body-centered-tetragonal crystal structure (space group I4/mmm) that consists of MO2 (M = Zn and/or Mn) oxide layers similar to the CuO2 layers in high superconducting transition temperature Tc cuprate superconductors, and intermetallic MAs (M = Cu and/or Mn) layers similar to the FeAs layers in high-Tc pnictides. These two types of layers alternate along the crystallographic c-axis and are separated by Sr atoms. The site occupancies of Mn, Cu and Zn were studied using Rietveld refinements of x-ray and neutron powder diffraction data. The temperature dependences of rho suggest metallic character for Sr2Mn2CuAs2O2 and semiconducting character for Sr2Mn3As2O2 and Sr2Zn2MnAs2O2. Sr2Mn2CuAs2O2 is inferred to be a ferrimagnet with a Curie temperature TC = 95(1) K. Remarkably, we find that the magnetic ground state structure changes from a G-type antiferromagnetic structure in Sr2Mn3As2O2 to an A-type ferrimagnetic structure in Sr2Mn2CuAs2O2 in which the Mn ions in each layer are ferromagnetically aligned, but are antiferromagnetically aligned between layers.Comment: 18 pages, 16 figures, 6 tables; submitted to Phys. Rev.

Автоматизация создания перехватчиков событий в системе управления проектами Team Foundation Server с помощью Rest API для Visual Studio Team Services и Team Foundation Server

В данной статье рассмотрен метод автоматизации процесса создания перехватчиков событий для проектов в системе управления проектами Team Foundation Server с помощью REST API для Visual Studio Team Services и Team Foundation Server. В качестве примера рассмотрено создание перехватчика событий для проектов, работающий с системами контроля версий TFVC. This article describes the method of automation of the service hook setting process for projects in the Project Management System Team Foundation Server using the REST API for Visual Studio Team Services and Team Foundation Server. By way of example, the creation of the service hook for projects operating with TFVC version control systems is considered