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⚛️ Mat3rials 3xplorer. Interface between Hexagonal Boron Nitride and Rhenium Disulfide (BN(001)/ReS2(001)), 3x3 strain-matching supercell. Available online in our materials bank: https://lnkd.in/dK2HbFfE #mat3rials3xplorer #materialsscience #mat3ra

⚡️ Release 2024.9.19 highlights - Finding optimal miller indices for Interfaces. We highlight the comparison between different approaches to relaxing interfaces with foundational models as implemented in this Jupyter notebook ( https://lnkd.in/dVDa6AbU ), with results highlighted below. 👉 Try it for free at https://lnkd.in/gNnf9cyx #materials #RnD #mat3ra #exabyteio #materialsscience #materialsdesign #materialsmodeling #science #technology

⚡️ Release 2024.9.19 highlights - Perturbations in 2D materials. An example Jupyter notebook demonstrating the ability to create perturbations in 2D materials. Below is a quick demonstration of what's possible. 👉 Try it for free at https://lnkd.in/gNnf9cyx #materials #RnD #mat3ra #exabyteio #materialsscience #materialsdesign #materialsmodeling #science #technology

⚛️ Mat3rials 3xplorer. Interface between Molybdenum Disulfide and Tin Diselenide (MoS2(001)/SnSe2(001)), strain-matching supercell. Available online in our materials bank: https://lnkd.in/dK2HbFfE #mat3rials3xplorer #materialsscience #mat3ra

⚡️ Release 2024.9.19 highlights - Default Workflows for SOC and Magnetic Calculations. The addition of the default curated workflows for calculating electronic band structure with spin-orbit coupling and non-collinear magnetism. 👉 Try it for free at https://lnkd.in/gNnf9cyx #materials #RnD #mat3ra #exabyteio #materialsscience #materialsdesign #materialsmodeling #science #technology

📝 Recent Platform Updates Release 2024.9.19 contains updates and UX improvements. We highlight (1) the addition of the default curated workflows for calculating electronic band structure with spin-orbit coupling and non-collinear magnetism; (2) an ability to create perturbations in 2D materials, such as waves or deformations; (3) an example notebook demonstrating how to find the miller indices h, k, l for an interface with optimized energy metric. Feature: - Default workflows for SOC, and magnetic calculations - Show both spin components in same bandstrucutre plot Improvement: - Link band\_structure property with pw.x bands calculation - Add bands.x templates to process up and down spins separately Bug: - Fix team materials list - Fix Charge for Extra Quota not functional in production - Fix queue.ETA = undefined leading to compute form not visible Developers: - [Made] Perturbation Builders for Particular Functions - [Made] Add functions for creating nanoribbons - [Made] Add passivation functionality More on the highlights in the next additional posts on this topic! 🔜 Share with us, how do you like these changes? 👇 #materials #RnD #mat3ra #exabyteio #materialsscience #materialsdesign #materialsmodeling #science #technology

⚛️ Mat3rials 3xplorer. Interface between Tantalum Disulfide and Tungsten Diselenide (TaS2(001)/WSe2(001)), 4x4 strain-matching supercell. Available online in our materials bank: https://lnkd.in/dK2HbFfE #mat3rials3xplorer #materialsscience #mat3ra

Material of the Month. Hafnium(IV) oxide is the inorganic compound with the formula HfO2. Also known as hafnium dioxide or hafnia, this colourless solid is one of the most common and stable compounds of hafnium. It is an electrical insulator with a band gap of 5.3~5.7 eV.Hafnium dioxide is an intermediate in some processes that give hafnium metal. Hafnium(IV) oxide is quite inert. It reacts with strong acids such as concentrated sulfuric acid and with strong bases. It dissolves slowly in hydrofluoric acid to give fluorohafnate anions. At elevated temperatures, it reacts with chlorine in the presence of graphite or carbon tetrachloride to give hafnium tetrachloride. Hafnia is used in optical coatings, and as a high-κ dielectric in DRAM capacitors and in advanced metal–oxide–semiconductor devices. Hafnium-based oxides were introduced by Intel in 2007 as a replacement for silicon oxide as a gate insulator in field-effect transistors. The advantage for transistors is its high dielectric constant: the dielectric constant of HfO2 is 4–6 times higher than that of SiO2. The dielectric constant and other properties depend on the deposition method, composition and microstructure of the material. Hafnium oxide (as well as doped and oxygen-deficient hafnium oxide) attracts additional interest as a possible candidate for resistive-switching memories and CMOS-compatible ferroelectric field effect transistors (FeFET memory) and memory chips. Available in the Mat3ra platform in: https://lnkd.in/dqGt8-ig #materials #RnD #mat3ra #exabyteio #materialsscience #materialsdesign #materialsmodeling #science #technology

Materials Meme of the week! 🔬 Everything is much simpler than you think ;) #materials #RnD #mat3ra #exabyteio #materialsscience #materialsdesign #materialsmodeling #science #technology

⚛️ Mat3rials 3xplorer. Twisted Bilayer Graphene Nanoribbon, 15 degrees, 5x5 supercell. Available online in our materials bank: https://lnkd.in/dK2HbFfE #mat3rials3xplorer #materialsscience #mat3ra