Abstract
For theoretical designing of full-Heusler based spintroinc materials, people have long believed in the so-called Site Preference Rule (SPR). Very recently, according to the SPR, there are several studies on XA-type Hafnium-based Heusler alloys X2YZ, i.e., Hf2VAl, Hf2CoZ (Z = Ga, In) and Hf2CrZ (Z = Al, Ga, In). In this work, a series of Hf2-based Heusler alloys, Hf2VZ (Z = Al, Ga, In, Tl, Si, Ge, Sn, Pb), were selected as targets to study the site preferences of their atoms by first-principle calculations. It has been found that all of them are likely to exhibit the L21-type structure instead of the XA one. Furthermore, we reveal that the high values of spin-polarization of XA-type Hf2VZ (Z = Al, Ga, In, Tl, Si, Ge, Sn, Pb) alloys have dropped dramatically when they form the L21-type structure. Also, we prove that the electronic, magnetic, and physics nature of these alloys are quite different, depending on the L21-type or XA-type structures.
Highlights
Heusler alloys are a noticeable class of intermetallic materials that represent as usual by the formula X2 YZ [1,2,3,4,5,6,7,8,9,10,11,12,13,14,15] or XYZ [16], where X, Y are transition-metal-element atoms and Z is a main group element
Our current work shows that not all alloys has been studied through the first-principles calculations
Al,In, Ga, the geometry optimization has been performed by calculating the total energies as functions of the alloys, the geometry optimization has been performed by calculating the total energies as lattice constant
Summary
Heusler alloys are a noticeable class of intermetallic materials that represent as usual by the formula X2 YZ (often called full-Heusler) [1,2,3,4,5,6,7,8,9,10,11,12,13,14,15] or XYZ (usually named as half-Heusler) [16], where X,Y are transition-metal-element atoms and Z is a main group element. According to the well-known Site Preference Rule (SPR) [1,2,3,4,5,6,7,8,9,10,11,12,13,14,15], when the valence of the. X is larger than that of Y, the atomic sequence is XA -YB -XC -ZD and the structure is the well-known L21 one with prototype Cu2 MnAl. Otherwise, the alloys crystallize in the so-called XA structure, where the sequence of the atoms is XA -XB -YC -ZD and the prototype is Hg2 CuTi. Otherwise, the alloys crystallize in the so-called XA structure, where the sequence of the atoms is XA -XB -YC -ZD and the prototype is Hg2 CuTi The latter alloys are named as inverse Heusler alloys. To the best of our knowledge, SPR has been applied extensively in the theoretical design of full-Heusler alloys and in predictions of their electronic, magnetic, and transport behavior
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