Search for spin gapless semiconductors: The case of inverse Heusler compounds

Abstract

We employ ab-initio electronic structure calculations to search for spin gapless semiconductors, a recently identified new class of materials, among the inverse Heusler compounds. The occurrence of this property is not accompanied by a general rule and results are materials specific. The six compounds identified show semiconducting behavior concerning the spin-down band structure and in the spin-up band structure the valence and conduction bands touch each other leading to 100% spin-polarized carriers. Moreover these six compounds should exhibit also high Curie temperatures and thus are suitable for spintronics applications.

Slater-Pauling behavior in LiMgPdSn-type multifunctional quaternary Heusler materials: Half-metallicity, spin-gapless and magnetic semiconductors

“…29,30 As shown in Table III, CrVTiAl exhibits the largest sum (6:20 l B ) among all studied magnetic semiconductors and thus we expect a Curie temperature approaching the 1000 K based on the results in Ref. 15.…”

“…Moreover as discussed in Ref. 15, the Curie temperature for these compounds should be roughly proportional to the sum of the absolute values of the atomic spin magnetic moments. 29,30 As shown in Table III, CrVTiAl exhibits the largest sum (6:20 l B ) among all studied magnetic semiconductors and thus we expect a Curie temperature approaching the 1000 K based on the results in Ref.…”

“…13,14 Slater-Pauling rules connect directly the electronic to the magnetic properties of half-metallic magnets and thus allows to determine the half-metallic character through magnetization measurements. Moreover, some of the inverse Heusler compounds have been identified to be also spin-gapless semiconductors (SGSs) where the spin-up band structure instead of being metallic presents a zero-gap semiconducting behavior; 15 Mn 2 CoAl a predicted SGS has been successfully synthesized. 16 The advantage of SGS with respect to usual half-metallic magnets is that no-energy is required to excite electrons from the valence to the conduction band, and excited carriers (both electrons and holes) can be 100% spin-polarized simultaneously leading to new functionalities of spintronics devices and potential applications in logic gates.…”

Antiferromagnetic phase of the gapless semiconductorV3Al

“…[2,6,7] The D0 3 structure has the same space group as the L2 1 structure, but the binary D0 3 structure has a X 3 Z basis, while the ternary L2 1 structure has a X 2 YZ basis. Figure 1(c) illustrates the D0 3 structure of V 3 Al where the Al atom occupies the 4a Wyckoff position at (0,0,0), the V atom labeled V1 occupies the 4b position at (1/2, 1/2, 1/2), and the remaining two V atoms labeled V2 occupy the 8c position at (1/4, 1/4, 1/4).…”

“…[1][2][3][4][5] SGS materials are being investigated for spintronic devices due to their unique magnetic and electrical properties. Recent theoretical work on SGS Heusler compounds in the inverseHeusler structure has predicted that several of these materials can be antiferromagnetic (AF) gapless semiconductors and half-metallic antiferromagnets (HMAF; also known as fully-compensated half-metallic ferrimagnets).…”