Release 2026.10.29

Release 2026.10.29

Release 2026.10.29 introduces multiple fixes and new capabilities. We highlight (1) a new workflow for Schottky barrier heights at metal/semiconductor contacts; (2) new examples calculating valence band offsets at the Si/Ge and GaAs/AlAs semiconductor interfaces; (3) new examples of graphene on substrates, including the p-doping of graphene on alpha-quartz; and (4) new examples for point defects in graphene and GaN, with formation energies and band structures.

Feature

• New workflow: Schottky Barrier Height (Quantum ESPRESSO)
• [AX] Specific example: valence band offset of the Si/Ge (001) heterojunction (Van de Walle & Martin 1986)
• [AX] Specific example: valence band offset of the GaAs/AlAs (110) interface (Hinuma 2014)
• [AX] Specific example: surface energies of SrTiO₃(011) terminations (Eglitis & Vanderbilt 2008)
• [AX] Specific example: binding energy of a Pt₄ cluster on monolayer MoS₂ (Saidi 2015)
• [AX] SE for graphene on h-BN: stacking energy and substrate-induced band gap
• [AX] SE for graphene on O-terminated α-quartz(0001): p-doping and gap at the Dirac point
• [AX] SE for the pyridinic N₃-vacancy defect in graphene: formation energy and band structure
• [AX] SE for the Mg_Ga–V_N defect pair in GaN: neutral formation energy

Improvement

• Load job unit output per unit and keep it live while the job runs
• Hide pseudopotential selection UI if the application does not require it
• [AX] Defect Formation Energy NB improvements

Bugfix

• Jobs with multiple nodes don't have a "Terminate" action in explorer
• Account profile picture upload does not work
• [WA/APIClient] Fix listing accounts

Developers

• Allow attaching build assets with GitHub releases
• Open-source mat3ra/actions
• Add support for workflow unit template rendering in Python codebase
• [Webinar] Thermodynamics III

Highlight 1: Schottky Barrier Height

A new Quantum ESPRESSO workflow calculates the Schottky barrier height at a metal/semiconductor contact. It shares the electrostatic potential steps with the band offset workflow and lines up the metal Fermi level with the semiconductor band edges through the averaged potential across the interface. The job page reports the p-type and n-type barrier heights as separate results:

Highlight 2: Band Offsets at Semiconductor Interfaces

Two new examples calculate the valence band offset at a semiconductor heterojunction with the platform's valence band offset workflow. Each builds a strained superlattice and the matching bulk references, then lines up the bulk valence band maxima through the average electrostatic potential across the interface. For the Si/Ge (001) superlattice, following Van de Walle and Martin (Phys. Rev. B, 1986), the offset comes out at 0.765 eV, against 0.74 eV in the publication, with the germanium valence band above silicon's:

The same approach applied to the GaAs/AlAs (110) interface, following Hinuma et al. (Phys. Rev. B, 2014), gives 0.471 eV against the published 0.45 eV at the same level of theory:

Highlight 3: Graphene on Substrates

New examples compute how a substrate changes the electronic structure of graphene. A new tutorial builds graphene on O-terminated alpha-quartz(0001) in the metastable geometry of Kang et al. (Phys. Rev. B, 2008) and calculates its band structure (published structure on the left, ours on the right):

As in the publication, the graphene comes out p-doped, with the Dirac point 1.171 eV above the Fermi level against the published 1.28 eV (published band structure on the left, platform result on the right):

A companion example places graphene on hexagonal boron nitride and calculates the stacking energy and the small band gap that the substrate opens at the Dirac point (Giovannetti et al., Phys. Rev. B, 2007).

Highlight 4: Point Defects in Graphene and GaN

We continue adding defect calculations that reproduce published results. A new example computes the formation energy and band structure of the pyridinic N₃-vacancy defect in graphene, following Fujimoto and Saito (Phys. Rev. B, 2011), with the acceptor-like defect states near the Fermi level (published band structure on the left, platform result on the right). Another computes the neutral formation energy of the Mg_Ga–V_N defect pair in GaN, following Miceli and Pasquarello (Phys. Rev. B, 2016):

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Try the new functionality online at https://platform.mat3ra.com/

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