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首页> 外文期刊>Physica, B. Condensed Matter >Half-metallicity characteristic at zincblende CrSb(001) surfaces and its interfaces with GaSb(001) and InAs(001)
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Half-metallicity characteristic at zincblende CrSb(001) surfaces and its interfaces with GaSb(001) and InAs(001)

机译：闪锌矿CrSb（001）表面及其与GaSb（001）和InAs（001）的界面的半金属特性

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摘要

Electronic and magnetic properties of the zincblende CrSb(0 0 1) surfaces and its interfaces with GaSb(0 0 1) and InAs(0 0 1) semiconductors are studied within the framework of the density-functional theory using the FPLAPW+lo approach. We found that the Cr-terminated surfaces retain the half-metallic character, while the half-metallicity is destroyed for the Sb-terminated surfaces due to surface states, which originate from p electrons. The phase diagram obtained through the ab-initio atomistic thermodynamics shows that at mu(Cr) - mu(bulk)(Cr) congruent to 1.57 eV phase transition has occurred. Also the half-metallicity character is preserved at both CrSb/GaSb and CrSb/InAs interfaces. The conduction band minimum (CBM) of CrSb in the minority spin case lies about 0.63 eV above that of InAs, suggesting that the majority spin can be injected into InAs without being flipped to the conduction bands of the minority spin. On the other hand the CrSb/GaSb interface has a greater valence band offset (VBO) compared with the CrSb/InAs interface and the minority electrons have lower contribution in the injected currents and hence more efficient spin injection into the GaSb semiconductor. Thus the CrSb/GaSb and CrSb/InAs heterojunctions can be useful in the field of spintronics.
机译：使用FPLAPW + lo方法在密度泛函理论的框架内研究了闪锌矿CrSb（0 0 1）表面及其与GaSb（0 0 1）和InAs（0 0 1）半导体的界面的电子和磁性。我们发现，Cr端接的表面保留了半金属特征，而Sb端接的表面由于源自p电子的表面状态而破坏了半金属性。通过从头算的原子热力学获得的相图表明，在mu（Cr）-mu（bulk）（Cr）处，发生了与1.57 eV一致的相变。同样，在CrSb / GaSb和CrSb / InAs界面上都保留了半金属特性。少数自旋情况下CrSb的导带最小值（CBM）比InAs高0.63 eV，这表明多数自旋可以注入InAs中而不会翻转到少数自旋的导带。另一方面，与CrSb / InAs界面相比，CrSb / GaSb界面具有更高的价带偏移（VBO），少数电子在注入电流中的贡献较小，因此可以更有效地自旋注入GaSb半导体。因此，CrSb / GaSb和CrSb / InAs异质结在自旋电子学领域中可能是有用的。

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