Structural, elastic and electronic properties of ACTi3 (A=Al, In and Tl) antiperovskite

First principles calculations on elasticity, electronic structure and bonding properties of antiperovskites ANTi3 (A=Al, In and Tl)

“…1). Since we are note aware with any previous theoretical result on ANTi 3 compounds, our values of B are compared to those calculated for ACTi 3 by Medkour et al [23] which were somewhat close to our one. In addition, our results were compared to those obtained for the first antiperovskite superconductor MgCNi 3 : the measured value of the bulk modulus of MgCNi 3 is ∼157 GPa [24], while the calculated ones are ∼172 and ∼207 GPa using GGA and LDA, respectively [6].…”

“…TlNTi 3 should be more like a conductor than InNTi 3 and AlNTi 3 with N(EF) Total equal to 5.63 and 4.75 states/eV, respectively. We note that, all our compounds are more conductors than ACTi 3 compounds calculated by Medkour et al [23]. The highest value N(EF) Total can be easily explained as follow: First, the Ti d states states at the Fermi level E F and just bellow E F in TlNTi 3 is located higher in energy than the The Ti d states of InNTi 3 and AlNTi 3 , and second, the hybridization Ti 3d-Tl p in TlNTi 3 antibonding states (* antibonding states) is the stronger one.…”

“…Since the electrical conductivity is related to the empty states [33], TlNTi 3 with a total density of states at the Fermi level N(EF) Total equal to 5.71 is relatively higher than the calculated TlCTi 3 one of 4.08 states/eV [23]. TlNTi 3 should be more like a conductor than InNTi 3 and AlNTi 3 with N(EF) Total equal to 5.63 and 4.75 states/eV, respectively.…”

Electronic Properties of Antiperovskite Materials from State-of-the-Art Density Functional Theory

“…Tian and Nemoto [76] performed transmission electron microscopy on AlCTi 3 . Subsequently different researchers investigated the physical properties like electronic, mechanical, and thermal properties of this material using different techniques [77][78][79][80][81]. Yu-Lei [78] studied the electronic properties of this material using GGA potential.…”

“…The strong hybridization between Ti-3d and Al-3p states and between Ti-3d and C-2p states stabilizes the structure of Ti 3 AlC. Medkour et al [81] studied the structural, elastic, and electronic properties of ACTi 3 (A = Al, In, and Tl) antiperovskites materials using first principle calculations. All of these materials show metallic character with strong ionic covalent bonds between Ti and C atoms, and ionic bonds along A and Ti atoms.…”