An Extensive Database of Electronic Structure Calculations for Compounds between Transition Metals



Sayed, Shereef

Journal Title

Journal ISSN

Volume Title



Identifying materials that possess ferromagnetic or superconducting properties are of critical importance to our modern way of life. However, identifying new materials by physical experimentation is a laborious and time consuming pursuit. By leveraging advances in solid state physics and the modern computing machine, it is possible to numerically predict the fundamental properties of materials. In the field of computational materials science, Density Functional Theory (DFT) is the preferred choice for making such predictions. In this work, we apply an application of DFT, called the Augmented Plane Wave (APW) method, to predict the properties of binary compounds in the transition metal series of the periodic table. We limit the structure of these compounds to the Cesium Chloride structure and identify materials most likely to possess either ferromagnetic or superconducting properties. We perform these calculations for all possible pairs of compounds in the transition metal series, in order to explore the properties of 435 binary compounds. We use the Stoner criterion to identify materials that possess ferromagnetic properties. We use the work of McMillan and Gaspari-Gyorrfy to predict the electron-phonon coupling constant and critical temperature of materials in the superconducting state. Given the vast number of compounds we explore, all of our results are archived in our Electronic Structures Database (ESD). Our calculations identified 63 unique compounds that meet the Stoner criterion and are likely to possess ferromagnetic properties. In particular, we predict the compound FeCd to possess large Stoner criterion greater than 5. We identified 239 compounds that satisfy our criteria for the superconducting state. We investigate those superconductors whose fundamental properties were found to be outliers of the group under study. In particular, we predict the compound ZrPd to possess a superconducting critical temperature, Tc, of 6:3K. Additionally, we find TiNb and TiV to possess a high Tc of 21.9K and 22.2K, respectively. Further calculations will need to be performed to determine the ground state structure and stability of the 435 compounds explored in this work.


This document was embargoed for 6 months and will not be available until February 2017 at the earliest.


Density functional theory, Augmented plane wave, Stoner Criterion, Electron-phonon interaction, Ferromagnetism, Superconductivity