The effect of anti-site disorder and tetragonal distortion on the electronic structure of Ti2VSb

Publication date: Available online 23 October 2018Source: Physics Letters AAuthor(s): A. Feng, X.Y. ZhangAbstractThe theoretical study published on J. Magn. Magn. Mater. 449 (2018) 515 has predicted that Hg2CuTi-type Ti2VSb is a fully compensated ferrimagnetic semiconductor. In this work, the effect of the anti-site disorder and the tetragonal distortion on the electronic structure of Ti2VSb has been investigated using first-principles calculations. The calculated results indicate that the fully compensated ferrimagnetic semiconductor (FCFS) property of Ti2VSb is sensitive to the tetragonal distortion and FCFS property can be maintained only when the c/a ratio is in the range of 0.95–1.04. When the c/a ratio is not in this range, Ti2VSb is firstly transformed into a fully compensated ferrimagnetic half metal and then gradually transformed into a normal ferrimagnetic metal. And it becomes a nearly fully compensated ferrimagnetic spin-gapless semiconductor when 25% content of Ti(A) atoms exchange their place with V atoms.
Source: Physics Letters A - Category: Physics Source Type: research
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