First-principles investigations of structural, energetic and electronic properties of (001) surfaces of cubic inverse-perovskite Sr3SnO

Bilal, Muhammad; Alay-e-Abbas, Syed Muhammad; Laref, A.; Noor, Mah; Amin, Nasir

doi:10.1016/j.jpcs.2019.109191

Cited by 7 publications

(5 citation statements)

References 48 publications

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“…We can see that the cleavage energy of SPO (001) surfaces is 1.215 eV cell À1 , which is comparable to the cleavage energies reported for Sr-based cubic normal perovskites SrTiO 3 [35] as well as inverse-perovskite Sr 3 SnO. [41] Table 3 also shows that the relaxation energies are negative for both surfaces of SPO examined in this work. These negative values of E rel are indicative of the fact that atomic relaxation at the surfaces of both SP-and SO-terminated SSs is brought about to compensate for the structural instability originating from the presence of dangling bonds at the surface.…”

Section: Surface Atomic Structuresupporting

confidence: 83%

Elucidating the Surface Properties of Sr₃PbO Inverse‐Perovskite Topological Insulator: A First‐Principles Study

Bilal,

Alay-e-Abbas,

Abbas

et al. 2023

Physica Status Solidi (b)

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The emergence of robust surface electronic states in topological insulators such as bulk Sr3PbO inverse‐perovskite makes them suitable candidates for spintronic devices and solid‐state quantum computers. Herein, the atomic structure, surface energetics, and electronic properties of Sr3PbO inverse‐perovskite Sr2O (SO)‐terminated and SrPb‐terminated (001) surfaces are examined using density functional theory. A comparison of the computed structural properties of SO‐termianted and SrPb‐terminated (001) surfaces reveals maximum surface rumpling and changes in interlayer distances for the SrPb‐terminated surface of Sr3PbO. However, the calculated surface energies indicate that both SO‐termianted and SrPb‐terminated (001) surfaces of Sr3PbO are energetically feasible, indicating that these surfaces can coexist in a polycrystalline sample of this material. Due to the presence of Pb in Sr3PbO, a comprehensive examination of the electronic structure of bulk and supercell slab structures of Sr3PbO by taking spin–orbit coupling effects into consideration is conducted. Noninsulating nature of electronic structure for the two possible (001) terminations of Sr3PbO is found. The domination of Pb‐6p states at the Fermi energy and the hole screening observed at the SrPb‐terminated surface of Sr3PbO support the p‐type nature observed in the experiment.

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Section: Surface Atomic Structuresupporting

confidence: 83%

Elucidating the Surface Properties of Sr₃PbO Inverse‐Perovskite Topological Insulator: A First‐Principles Study

Bilal,

Alay-e-Abbas,

Abbas

et al. 2023

Physica Status Solidi (b)

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“…and pulsed laser deposition (PLD) techniques for the synthesis of A 3 SnO thin films on various substrates indicate that (001)oriented surfaces are experimentally achieved showing metallic character [44,58,60,61]. These results also agree well with density functional theory (DFT) based first-principles calculation for the (001) surface [62][63][64].…”

Section: Introductionsupporting

confidence: 68%

Structure inversion asymmetry enhanced electronic structure and electrical transport in 2D A3SnO (A = Ca, Sr, and Ba) anti-perovskite monolayers

et al. 2022

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Anti-perovskites A3SnO (A = Ca, Sr, and Ba) are an important class of materials due to the emergence of Dirac cones and tiny mass gaps in their band structures originating from an intricate interplay of crystal symmetry, spin-orbit coupling, and band overlap. This provides an exciting playground for modulating their electronic properties in the two-dimensional (2D) limit. Herein, we employ first-principles density functional theory (DFT) calculations by combining dispersion-corrected SCAN + rVV10 and mBJ functionals for a comprehensive side-by-side comparison of the structural, thermodynamic, dynamical, mechanical, electronic, and thermoelectric properties of bulk and monolayer (one unit cell thick) A3SnO anti-perovskites. Our results show that 2D monolayers derived from bulk A3SnO anti-perovskites are structurally and energetically stable. Moreover, Rashba-type splitting in the electronic structure of Ca3SnO and Sr3SnO monolayers is observed owing to strong spin-orbit coupling and inversion asymmetry. On the other hand, monolayer Ba3SnO exhibits Dirac cone at the high-symmetry Γ point due to the domination of band overlap. Based on the predicted electronic transport properties, it is shown that inversion asymmetry plays an essential character such that the monolayers Ca3SnO and Sr3SnO outperform thermoelectric performance of their bulk counterparts.

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“…Previous studies have shown that several of these compounds display a band structure with two band inversions, resulting in a topological crystal insulator due to the −3/2 spin d orbital quadruplet of the A atom inverting under the −3/2 spin p orbital quadruplet of the B atom. While time-reversal symmetry protects surface states in 2D materials, in the case of 3D anti-perovskite oxides, the gapless metallic surface states are protected by crystal symmetry [6,7].…”

Section: Introductionmentioning

confidence: 99%

“…Theoretical investigations on the antiperovskite Dirac metal oxide Sr 3 SnO has found that spin-orbit coupling SOC is essential for the precision of the calculations, since the topological behavior of topological insulators is the result of the interaction between SOC and the surface states [7,10]. Furthermore, in SOC calculations, the band structure shows the presence of a band gap at Γ point [6]. As for the transport properties, it was found that, Ca-substituted Sr 3 SnO, enhances thermoelectric performance of the pristine compound [9].…”

Section: Introductionmentioning

confidence: 99%

“…Sr 3 SnO is an antiperovskite Dirac metal oxide that exhibits a range of interesting physical properties, including topological behavior and stable ferromagnetism in the case of Sn atom vacancies [5,8], as well as promising electronic and thermoelectric transport properties [6][7][8][9][10]. Recent studies have also revealed that this compound possesses superconducting properties in the presence of Sr-vacancies [11], as the creation of Cooper pairs occurs from either the hybridization of Sr-4d orbitals and Sn-5p orbitals, which is an odd-parity spintriplet pairing, or only from Sn-5p orbitals, which is an even-parity spin-singlet pairing, depending on the superconducting symmetry on the Fermi surface around the Γ point [12].…”

Section: Introductionmentioning

confidence: 99%

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Deficiency-induced absence of topological insulator behavior in antiperovskite Dirac metal oxide Sr_3-x SnO: a DFT study

Zergou,

Zaari,

Benyoussef

et al. 2024

Phys. Scr.

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This study focuses on Sr 3 SnO (SSO), an antiperovskite Dirac metal-oxide (ADMO), that exhibits improved and enhanced physical properties when decreasing the number of Strontium (Sr) atoms in the crystal structure Sr 3-x SnO. Stability and electronic properties calculations were performed using the density functional theory (DFT). Furthermore, transport and thermoelectric properties were determined by solving the Boltzmann transport equation implemented in BoltzTraP code. We report a topological insulator behavior when applying spin-orbit coupling (SOC) to pristine SSO. This behavior became absent when Sr concentration decreased. Moreover, when increasing oxygen concentration (Sr 3 SnO 2 ), we reveal an improvement in the system’s stability. Electrical conductivity enhanced, for both Sr deficient SSO and for oxygen excess, reaching a value of 1.8 × 10 20 1/Ω. m. s for x = 1. In addition, we show that Sr 3-x SnO possesses both p-type and n-type nature, depending on the value of Sr deficiency concentration x, which makes this compound a suitable candidate for a thermoelectric generator (TEG) module.

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First-principles investigations of structural, energetic and electronic properties of (001) surfaces of cubic inverse-perovskite Sr3SnO

Cited by 7 publications

References 48 publications

Elucidating the Surface Properties of Sr₃PbO Inverse‐Perovskite Topological Insulator: A First‐Principles Study

Elucidating the Surface Properties of Sr₃PbO Inverse‐Perovskite Topological Insulator: A First‐Principles Study

Structure inversion asymmetry enhanced electronic structure and electrical transport in 2D A3SnO (A = Ca, Sr, and Ba) anti-perovskite monolayers

Deficiency-induced absence of topological insulator behavior in antiperovskite Dirac metal oxide Sr_3-x SnO: a DFT study

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First-principles investigations of structural, energetic and electronic properties of (001) surfaces of cubic inverse-perovskite Sr3SnO

Cited by 7 publications

References 48 publications

Elucidating the Surface Properties of Sr3PbO Inverse‐Perovskite Topological Insulator: A First‐Principles Study

Elucidating the Surface Properties of Sr3PbO Inverse‐Perovskite Topological Insulator: A First‐Principles Study

Structure inversion asymmetry enhanced electronic structure and electrical transport in 2D A3SnO (A = Ca, Sr, and Ba) anti-perovskite monolayers

Deficiency-induced absence of topological insulator behavior in antiperovskite Dirac metal oxide Sr3-x SnO: a DFT study

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Elucidating the Surface Properties of Sr₃PbO Inverse‐Perovskite Topological Insulator: A First‐Principles Study

Elucidating the Surface Properties of Sr₃PbO Inverse‐Perovskite Topological Insulator: A First‐Principles Study

Deficiency-induced absence of topological insulator behavior in antiperovskite Dirac metal oxide Sr_3-x SnO: a DFT study