First-principles study of the electronic and magnetic properties of Fe2MnAl, Fe2MnSi and Fe2MnSi0.5Al0.

Pressure-induced magnetic moment abnormal increase in Mn2FeAl and non-continuing decrease in Fe2MnAl via first principles

“…The calculated zero-pressure moments are 2.25 and −0.125 μ B for Mn and Fe in Fe 2 MnAl, respectively, in consistent with the other calculations (2.62, −0.31) 21 , (2.32, −0.15) 10 , (2.06, −0.06) 16 , (2.35, −0.16) 24 in turn. The calculated moments are −1.66, 2.52, 0.16 μ B for Mn (A), Mn (B), and Fe in Mn 2 FeAl, respectively, agreeing well with the other calculations (−2.54 14 , −1.85 15 ), (3.42 2 , 2.81 15 ), (0.06 14 , 0.05 15 ) in turn.…”

“…Clearly, the respective values of Fe 2 MnAl are larger than those of Mn 2 FeAl. The calculated Young’s ( E ) and shear ( G ) moduli of Fe 2 MnAl (129.9, 79.3 GPa) are substantially smaller than those of Mn 2 FeAl (191.7, 83.5 GPa), whereas this is not true in bulk modulus ( B ), with values of 228.7 GPa in Fe 2 MnAl and 175.2 GPa in Mn 2 FeAl, both agreeing well with respective literatures 215.9 9 , 200.9 10 , 210.1 16  GPa and 150.2 10  GPa, respectively. The anisotropy factor A  = 2 c 44 /( c 11 - c 12 ) is 2.46 for Fe 2 MnAl, agreeing well with the available data 2.34 4 , suggesting the present elastic constants are reliable.…”

The Tunable Electronic, Magnetic and Curie Temperature by Co Doping Fe2-xCoxMnAl Alloys

“…From Table I, we notice that the total energies of doped systems are much lower than pure Fe 2 MnAl, indicating that they are possible to be synthesized in experiment. In addition, other available theoretical and experimental values are also given for comparison, it is obvious that our results are well consistent with others [8,14,17,27].…”

“…Recently, Fe 2 Mn-based Heusler alloys have drawn widespread attention from both theoretical and experimental aspects [12][13][14][15][16][17]. Especially, Fe 2 MnZ (Z = Sn, Al, Si) alloys have been synthesized in experiment [18][19][20].…”

Ab-initio investigation of electronic and magnetic properties of the 18-valence-electron fully-compensated ferrimagnetic (CrV)XZ Heusler compounds: A prototype for spin-filter materials

“…In this respect, ab initio, also known as first-principles, electronic band structure calculations play a key role since they allow the study of such materials prior to their experimental growth leading to an à-la-carte design of materials for specific applications [2]. Among Heusler compounds several have been extensively studied for their half-metallic properties [3][4][5][6][7], but still novel properties can be discovered among them. A case of particular interest is the so-called spin-filter materials (SFMs) [8,9].…”