Using a computationally driven screening to enhance magnetocaloric effect of metal monoborides

Abstract

In most cases, substitution studies that aim to optimize magnetic properties are performed at the magnetic atomic site. However, in the case of MnB, magnetic substitutions at the Mn site significantly decrease the once promising magnetocaloric and magnetic properties. This study employs computationally directed search to optimize the magnetocaloric properties of MnB where partial substitutions of boron atoms (MnB1-xSix and MnB1-xGex where x = 0.3125, 0.625, and 0.125) reveal new compounds with a greater magnetocaloric effect than pure MnB at the same Curie temperature. These new compounds were obtained by arc melting the pure elements and further characterized. The computationally driven screening process is based on density functional theory calculations that do not require large databases of known compounds. This work demonstrates that using simple computational screening procedures to search for new magnetocaloric materials with improved properties can be done quickly, cost-effectively, and while maintaining reliability.

Influence of the Hubbard U Parameter on the Structural, Electronic, Magnetic, and Transport Properties of Cr/Fe/Zr-Based MBenes

“…Since then, a lot of efforts have been done in the search of boron-based 2D materials with excellent charge carrier mobility, versatile chemical activity, magnificent specific surface area or good mechanical strength, well-desired characteristics in a low-dimensional material. Although relatively young and in process of being explored, synthesized, and understood, the TM monoborides present a high potential in diverse applications like energy conversion and storage, catalysis, , NO electroreduction, adsorption and activation of CO 2 , biotechnology, magnetic refrigeration, information storage devices, or spintronics, – among others. It was thought for several years that the long-range magnetic order was not possible in 2D materials due to thermal fluctuations .…”