Ab Initio Calculations of New Full Heusler Alloys Rh2ZrX (X = Al, Ga, In, Si, Ge, Sn)
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In recent years, Heusler alloys have attracted extensive attention because of their usefulness in spintronic devices. In this paper, the structural, electronic, and magnetic properties of full Heusler alloys Rh2ZrX (X = Al, Ga, In, Si, Ge, Sn) have been studied using Quantum Espresso software package based on density functional theory. Calculations have been done by GGA and GGA+U methods. The investigations on the structural properties of the alloys showed that the Rh2ZrSi alloy had the most stable structure (Ecoh = − 1.807 eV) among the six compounds reviewed. The results of GGA calculation on electronic properties of Rh2ZrX alloys show that while the Rh2ZrX (X = Al, Ga, In) alloys had metallic nature due to overlapping between conduction and valance band at Fermi level for both spin directions, the Rh2ZrX (X = Si, Ge, Sn) alloys had half-metal characteristic. Also, Rh2ZrSi and Rh2ZrGe alloys had 100% spin polarization. By studying the magnetic properties, it was found that the Rh2ZrAl and Rh2ZrSi alloys were antiferromagnetic, while the Rh2ZrGa, Rh2ZrIn, Rh2ZrGe, and Rh2ZrSn alloys were ferromagnetic materials. Also, the total spin magnetic moment of alloys was found in accordance with the Slater-Pauling rule. The results obtained using GGA+U calculation are slightly different from the results of GGA calculation.
KeywordsAb initio calculations Heusler alloy Spin polarization Density of state Quantum espresso
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