First principles investigation of magnesium antimonite semiconductor compound in two different phases under hydrostatic pressure

Sedighi, Matin; Nia, Borhan Arghavani; Zarringhalam, Hanif; Moradian, Rostam

doi:10.1016/j.physb.2011.04.060

Cited by 6 publications

(3 citation statements)

References 17 publications

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“…35,36 Under ∼1200 K, with the unit cell consisting of five atoms (two Sb and three Mg), the α-phase transitions to a β-phase structure. 37 The optimized lattice parameter for the hexagonal phase of Sb 2 Mg 3 is a = b = 4.61 Å and c = 7.27 Å, as illustrated in Figure 1a, with two Sb and three Mg atoms in the unit cell. The cohesive energy of Sb 2 Mg 3 described as the difference between the energy of the free three Mg and two Sb atoms and the total energy of Sb 2 Mg 3 in the solid phase is calculated to be −0.752 eV.…”

Section: Results and Discussionmentioning

confidence: 99%

“…Sb 2 Mg 3 crystallizes both in hexagonal and cubic bixbyite structures. The α-phase is the high-temperature phase with 80 atoms in the unit cell (32 Sb and 48 Mg) prototypical of La 2 O 3 . , Under ∼1200 K, with the unit cell consisting of five atoms (two Sb and three Mg), the α-phase transitions to a β-phase structure . The optimized lattice parameter for the hexagonal phase of Sb 2 Mg 3 is a = b = 4.61 Å and c = 7.27 Å, as illustrated in Figure a, with two Sb and three Mg atoms in the unit cell.…”

Section: Results and Discussionmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

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Topological Phase Transition in Sb₂Mg₃ Assisted by Strain

Teshome

Datta

2019

ACS Omega

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Topological insulating materials with dissipationless surface states promise potential applications in spintronic materials. Through density functional theory, we proposed a new class of topological phase transition in Sb 2 Mg 3 on the basis of tensile strain. At the equilibrium state, Sb 2 Mg 3 corresponds to a normal insulator, and under the influence of tensile strain, the band gaps are gradually tuned. At ε = 7.2%, the nontrivial phase is achieved due to spin–orbital coupling (SOC), and a nontrivial topological phase band gap of 0.22 eV is opened. As a result, the Dirac cone is locked in the bulk, which is associated to p x , y band crossing. Interestingly, the tuning of nontrivial topological properties with tensile strain leading to spin saturation indicates an orbital-filtering effect. The surface state of the Sb 2 Mg 3 material is determined by the topological invariant, Z 2 = 1, at the critical tensile strain in the presence of the SOC effect. This study enhances the scope of topological insulators and current platforms to design new spintronic devices.

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Section: Results and Discussionmentioning

confidence: 99%