The electronic structure and chemical bonding of Ti3GeC2

Ab initio study of Ti3Si0.5Ge0.5C2 under pressure

“…Several ab initio calculations of the electronic structure of the representative material Ti 3 SiC 2 have been reported in the last five years [3][4][5][6][7][8] with applications to mechanical properties, structural stability, lattice dynamics, and polymorphism. The electronic structure has been reported for other M 3 AX 2 compounds, such as Ti 3 GeC 2 [6,9,10], Ti 3 AlC 2 [6,11], and the solid solution Ti 3 Si 0.75 Al 0.25 C 2 [12]. Elastic properties of Ti 3 Si 1Àx Ge x C 2 solid solutions are reported in Ref.…”

“…In particular, to the best of our knowledge, the only work on Ti 3 Si 0.5 Ge 0.5 C 2 under pressure is the experiment performed by Manoun et al [13]. For the end members of this compound there are some experimental [14][15][16] and theoretical works [17,3].…”

Lattice dynamics of Al‐containing MAX‐phase carbides: a first‐principle study

“…To respond this challenge, in last decade it has especially been seen that a tremendous increase in theoretical predictions of hypothetical novel materials for potential engineering applications. Since 1998, with the pioneer work reported by Medvedeva et al [18,19] and Zhou et al, [20][21][22][23] the theoretical prediction for electronic structure and other properties of the MAX compounds has become more numerous. [17,18,[24][25][26][27][28][29][30] All these studies have been conducted using density functional theory (DFT), and have succeeded in predicting the electronic structure, lattice parameters, compressibility, stability, thermodynamic properties, and optical and elastic properties.…”

“…Since 1998, with the pioneer work reported by Medvedeva et al . and Zhou et al ., the theoretical prediction for electronic structure and other properties of the MAX compounds has become more numerous . All these studies have been conducted using density functional theory (DFT), and have succeeded in predicting the electronic structure, lattice parameters, compressibility, stability, thermodynamic properties, and optical and elastic properties.…”

Electronic Structure and Structural Properties of Ti4AlN3Investigated byAb initioCalculations

“…In previous works, we have investigated the electronic structure and chemical properties of some ternary carbides and nitrides, such as Ti 3 SiC 2 , Ti 3 GeC 2 , Ti 3 AlC 2 , Ti 2 AlC and Ti 2 AlN. 31,[36][37][38][39][40] These layered compounds share the same bonding character of metallic-covalent-ionic bonding which is responsible for their similar macroscopic properties.…”