Calculation of Half-Metal, Debye and Curie Temperatures of Co₂VAl Compound: First Principles Study*

Abstract

By FP-LAPW calculations, the structural, elastic, Debye and Curie temperatures, electronic and magnetic properties of Co2 VAl are investigated. The results indicate that Ferromagnetic (FM) phase is more stable than Anti-Ferromagnetic (AFM) and Non-magnetic (NM) ones. In addition, C11-C12 > 0, C44 > 0, and B > 0 so Co2VAl is an elastically stable material with high Debye temperature. Also, the B/G ratio exhibits a ductility behavior. The relatively high Curie temperature provides it as a favorable material for spintronic application. It's electronic and magnetic properties are studied by GGA+U approach leading to a 100% spin polarization at Fermi level.

The surface effect on the thermodynamic stability, half-metallic and optical properties of Co2MnGa(001) films: a DFT study

“…In this group of Heusler compounds, Manganese is the main element, because one can say that the most known ferromagnetic Heuslers, except CrO 2 , are Mnbased compounds. Recent studies on Co 2 MnX (X = Si, Ge, Sn) and their films by Raphael et al [5,6,[16][17][18] predicted that the thin films of these compounds are not half-metallic 1 3 ferromagnetic, or that their full spin polarization is limited by antisite defects [19][20][21][22][23][24][25]. Hence, in this work, the halfmetallic behavior of Co 2 MnGa thin films is discussed, and the results of the study of the electrical and optical properties and thermodynamic stability of the 4 different terminations from Co 2 MnGa (001) surface are presented as well as a comparison with its bulk state.…”

Prediction of a new quaternary Heusler alloy within a good electrical response at high temperature for spintronics applications: DFT calculations

“…All the local magnetic moments are parallel to each other leading to ferromagnetic interactions between these atoms, which confirm that the RhZrTiAl compound is ferromagnetic material. The Curie temperature T C is also estimated by using the linear relation presented in former investigations [41‐43]: The T C value is found to be about 385 K, which is higher than room temperatures making the investigated compound suitable for spintronics devices.…”

“…All the local magnetic moments are parallel to each other leading to ferromagnetic interactions between these atoms, which confirm that the RhZrTiAl compound is ferromagnetic material. The Curie temperature T C is also estimated by using the linear relation presented in former investigations [41][42][43]:…”

Metallic and intra-band investigation of optical properties for Borophene nano-sheet: a DFT study

“…For example, graphene, as the first known two-dimensional material, has a high potential for use in low-cost, flexible solar cells with high efficiency, which is due to the electron transport properties and the high mobility of charge carriers [35]. Phosphorene is also a known two-dimensional material and its application in solar cells has been studied by combining with other suitable materials as an electron donor or acceptor, as well as changing the properties to increase the efficiency of solar cells, such as impurities injections, order changes, number of phosphorene layers and applying the electric field [36][37][38][39][40][41][42][43][44][45][46]. With regard to the characteristics of borophene, including the amount of absorption, reflection and electrical conductivity, it appears that this material, such as other two-dimensional materials, can have an effective efficiency in increasing the solar cells' efficiencies.…”