Ti₂VGe Heuslerene: theoretical prediction of a novel 2D material

Abstract

The possibility of a new graphene-like slice of the Heusler compounds, named Heuslerene, is predicted.

First‐principles study on structural, electronic, magnetic, elastic, mechanical and thermodynamic properties of Mn 2 PtCo Heusler alloy

“…Nonetheless, novel HAs are being studied theoretically due to fast computational facilities to predict their structural, electronic states, spin orientation, magnetic moment, bonding, mechanical, thermodynamic and thermoelectric properties. The recent first principles studies on some Co‐based, 44‐49 Fe‐based, 36,38,50‐53 Zr‐based 54‐56 and Ti‐based with new dimensions 57 HAs showed keen interest. As far as the research of Mn‐based full HAs is concerned, Mn 2 VAl was found the first full HA investigated in theoretical 58‐60 and experimental 61 research.…”

Mechanical And Thermodynamic Stabilities, Half-Metallic Property of Co2CrAl Heuslerene: A DFT Study

“…The theoretical background of the elastic constants along with the calculation of parameters such as bulk modulus, Shear modulus, Debye temperature, and … for bulk materials with cubic symmetry have been reported in our previous reports [62,63]. Moreover, as represented in our recent work [47], the theoretical background of the elastic constants for 2D materials as well as their appropriate amounts for the Heuslerene Ti 2 VGe were investigated by using IRelast2D package [64] which worked as an interface with Wien2k code [65]. It should be noted that the experimental investigation of the elastic constants of 2D materials is a challenge for scientists at present [66] and so, such a package (IRelast2D) might be the best alternative which opens a new theoretical way for investigating the mechanical properties of 2D systems.…”

“…The physical properties of the ground state of bulk and heuslerene of the Co 2 CrAl compound were studied based on density functional theory (DFT) by full potential linearized augmented plane waves (FP-LAPW) [46,47]. Then, the effects of exchange-correlation potential on the calculations of electronic properties in the Wien2K [65] code were investigated by GGA [48], GGA+U [49][50], and GGA+U+mBJ [51,52] approximations.…”

“…The crystal elastic constants for the bulk structure were obtained by using the method proposed by Jamal [55,56] without considering the Hubbard U parameter (GGA+U) in the Wien2K framework. Also, calculating elastic parameters for the 2D systems were carried out via the methods that were previously used [47]. The crucial study of dynamic stability is because it provides insight into the possible distortions in the crystal.…”

Structural and mechanical stabilities, electronic, magnetic and thermophysical properties of double perovskite Ba 2 LaNbO 6 : Probed by DFT computation

“…Multifunctional materials represent a dynamic research area for both industrialists as well as for the scientific community to meet the overwhelming demands of spintronics, thermoelectric (TE), and other innovative technologies. [1][2][3][4][5][6] A search for new materials with smart electronic properties has trigged the research interests. The discovery of new novel materials with promising capabilities to meet the challenges for new technological applications.…”