BinPo: An open-source code to compute the band structure of two-dimensional electron systems

Martínez, Emanuel A.; Beltrán, J. I.; Bruno, F. Y.

doi:10.1016/j.cpc.2022.108595

Cited by 3 publications

(3 citation statements)

References 94 publications

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“…As a result, the states seen in Figure 2a,c In order to understand the effects of confinement along the [110] direction on the KTO bulk electronic structure we have used BinPo, an open-source code to compute the electronic properties of 2DEGs with high accuracy at low computational cost. [24] The free parameter in the calculation is the surface potential (V 0 ), a parameter related to the carrier density and therefore to the Fermi surface size. We have set V 0 so that the calculated band structure matches the experimentally determined Fermi wavevectors.…”

Section: Resultsmentioning

confidence: 99%

“…[42] Calculations: The calculations were performed using BinPo code, a tool for computing the electronic properties of 2DEGs. [24] A slab tight binding Hamiltonian is constructed from relativistic density functional theory calculations represented in the basis of maximally localized Wannier functions. [48] Initially, a linear potential energy is added to the slab Hamiltonian accounting for the band-bending potential.…”

Section: Methodsmentioning

confidence: 99%

“…[19,20] Direct visualization of characteristics such as Fermi surface volume and subband dependent orbital character in ARPES measurements provide constraints on the modeling parameters allowing for more realistic calculations, thereby helping to elucidate the complex spin and orbital textures of the band structure. [21][22][23][24][25] These experiments are feasible on the bare surface of oxides, where 2DEGs are formed by the introduction of oxygen vacancies created by irradiation with photons under UHV conditions or, alternatively, by depositing a thin Al layer that pumps oxygen from the substrate in an efficient redox reaction. [26,27] Probing the surface of different TMOs, it has been shown that it is possible to stabilize a 2DEG in STO, KTO, TiO 2 , CaTiO 3 , among others.…”

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Anisotropic Electronic Structure of the 2D Electron Gas at the AlO_x/KTaO₃(110) Interface

Martínez,

Dai,

Tallarida

et al. 2023

Adv Elect Materials

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Oxide‐based 2D electron gases (2DEGs) have generated significant interest due to their potential for discovering novel physical properties. Among these, 2DEGs formed in KTaO3 stand out due to the recently discovered crystal face‐dependent superconductivity and large Rashba splitting, both of which hold potential for future oxide electronics devices. In this work, angle‐resolved photoemission spectroscopy is used to study the electronic structure of the 2DEG formed at the (110) surface of KTaO3 after deposition of a thin Al layer. The experiments reveal a remarkable anisotropy in the orbital character of the electron‐like dispersive bands, which form a Fermi surface consisting of two elliptical contours with their major axes perpendicular to each other. The measured electronic structure is used to constrain the modeling parameters of self‐consistent tight‐binding slab calculations of the band structure. In these calculations, an anisotropic Rashba splitting is found with a value as large as 4 meV at the Fermi level along the [−110] crystallographic direction. This large unconventional and anisotropic Rashba splitting is rationalized based on the orbital angular momentum formulation. These findings provide insights into the interpretation of spin‐orbitronics experiments and help to constrain models for superconductivity in the KTO(110)‐2DEG system.

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Section: Resultsmentioning

confidence: 99%

Section: Methodsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Anisotropic Electronic Structure of the 2D Electron Gas at the AlO_x/KTaO₃(110) Interface

Martínez,

Dai,

Tallarida

et al. 2023

Adv Elect Materials

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Study on the high-strength and high-conductivity modification mechanisms of C7035 copper alloy induced by La and Sc doping

Li,

Wei,

Peng

et al. 2024

Vacuum

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Efficient exploration of electronic and dielectric properties using advanced first-principles analysis grounded in modern theory of polarization: Application to PbTiO₃

Belboukhari,

Saghir,

Bakak

et al. 2024

J. Adv. Dielect.

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Electronic and dielectric properties are essential for understanding many functional materials, predicting their behavior and optimizing their performance across different shapes, geometries and scales. Several approaches were developed and explored to investigate more or less deeply the appropriate properties. One of the most appealing, accurate and efficient approach is first principle simulations based on modern theory of polarization. Especially with the increased availability of powerful computational resources and techniques. Building upon these advancements, our contribution aims to elucidate an efficient methodology for studying electronic and dielectric properties by applying the Berry phase and Maximally Localized Wannier functions methods. Our exploration will initially focus on a systematic study of the electronic, chemical bonding, ferroelectric and piezoelectric properties of the well-known prototypical bulk system PbTiO3. Subsequently, we will extend our study to examine slab properties as surface termination and slab thickness effect on electronic properties, utilizing the robust Wannier-justified Tight Binding model.

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BinPo: An open-source code to compute the band structure of two-dimensional electron systems

Cited by 3 publications

References 94 publications

Anisotropic Electronic Structure of the 2D Electron Gas at the AlO_x/KTaO₃(110) Interface

Anisotropic Electronic Structure of the 2D Electron Gas at the AlO_x/KTaO₃(110) Interface

Study on the high-strength and high-conductivity modification mechanisms of C7035 copper alloy induced by La and Sc doping

Efficient exploration of electronic and dielectric properties using advanced first-principles analysis grounded in modern theory of polarization: Application to PbTiO₃

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BinPo: An open-source code to compute the band structure of two-dimensional electron systems

Cited by 3 publications

References 94 publications

Anisotropic Electronic Structure of the 2D Electron Gas at the AlOx/KTaO3(110) Interface

Anisotropic Electronic Structure of the 2D Electron Gas at the AlOx/KTaO3(110) Interface

Study on the high-strength and high-conductivity modification mechanisms of C7035 copper alloy induced by La and Sc doping

Efficient exploration of electronic and dielectric properties using advanced first-principles analysis grounded in modern theory of polarization: Application to PbTiO3

Contact Info

Product

Resources

About

Anisotropic Electronic Structure of the 2D Electron Gas at the AlO_x/KTaO₃(110) Interface

Anisotropic Electronic Structure of the 2D Electron Gas at the AlO_x/KTaO₃(110) Interface

Efficient exploration of electronic and dielectric properties using advanced first-principles analysis grounded in modern theory of polarization: Application to PbTiO₃