Abstract:
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.
