From High Performance Computers to Quantum Computers
Highly Specialized Researchers Provide Reliable Contracted Analysis Services.
In this service, we conduct contracted analysis of materials simulations based on theoretical calculations.
We inquire about the specific calculation objectives and content from customers, and our simulation experts perform calculations such as predicting material properties on their behalf, deriving optimal solutions.
We also provide outsourcing of simulations utilizing computational chemistry and test operations, offering services tailored to the needs of our customers.
To ensure peace of mind, even for those new to computations, our specialized staff will propose the most suitable calculation methods if provided with molecular structures and desired analysis content.
Customer Benefits
High Level of Expertise
Materials computation requires physical and chemical knowledge such as quantum mechanics, statistical mechanics, and thermodynamics.
You can leverage the insights of researchers with specialized backgrounds.
Cost Reduction
Our reliable computational results allow you to save costs by eliminating the need for hiring experts, spending time on computations, or investing in high-performance computing infrastructure.
Adopting Cutting-Edge Methods
At our company, we continue to conduct cutting-edge research in materials computation and magnetic simulations.
We not only provide computational results but also evaluate and interpret the significance and usefulness of the results.
Others
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Wannier functions
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Berry curvature
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Chern number
Nanomaterials / Low-Dimensional Materials
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Atomic structure
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Electronic structure (density of states, energy levels)
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Optical response
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Electrical conductivity
Earth / Space
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Crystal structure under high pressure environment inside a planet
Measurement
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XRD
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XPS
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XANES
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EELS
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Infrared spectroscopy
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Raman spectroscopy
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ARPES
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STM
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AFM
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NMR
Magnetic Materials / Spintronics
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Magnetic moment, saturation magnetization
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Magnetic anisotropy energy
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Magnetic structure (ferromagnetic, antiferromagnetic, non-collinear magnetic)
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Exchange coupling constant
Drug Discovery
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Binding Energy
Living Thing
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Proton transport
Optical materials / lasers
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Complex dielectric function (reflectance, refractive index, absorption)
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Nonlinear optical constants
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Strong laser field response (higher harmonic generation, breakdown of insulation, real-time electron dynamics)
Ceramics
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Elastic constants
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Polarization (ferroelectricity)
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Piezoelectric constants
Battery
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Equilibrium potential
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Interface structure
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Ion conduction (diffusion coefficient)
Superconductivity
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Transition temperature
Metal
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Cohesive energy
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Embrittlement
Catalyst
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Surface, molecular adsorption (structure, energy)
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Reaction barrier, chemical reaction rate
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Diffusion barrier
High Molecular
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Monomer properties
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Reaction barrier
Semiconductor
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Electronic band structure (band gap, effective mass)
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Electronic density of states
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Dielectric constant
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Point defects (formation energy, defect levels, hyperfine structure constants)
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Surface/interface structure (epitaxial growth)
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Diffusion coefficients (impurities, point defects)
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Work function
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Electron affinity
Background：
Skyrmion magnetic phase in two-dimensional layered materials (Van der Waals magnetic materials)
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The singular magnetic ordered state where spin magnetic moments are oriented in a swirling pattern, known as the "skyrmion magnetic phase," is expected to be applied in spintronics.
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Until now, skyrmion magnetic phases have only been reported in materials without centrosymmetry. However, for the first time, simulations were conducted to investigate the potential emergence of skyrmion phases in centrosymmetric two-dimensional layered materials using a combination of first-principles calculations and Monte Carlo simulations with the software "Quloud-Mag."
Simulation Result：
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The magnetic susceptibility phase diagram of 2D layered materials MX3 (M=V, Cr, Mn; X=Cl, Br, I) was reproduced through simulations (upper left figure).
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It was discovered that 2D layered materials MX3, with locally broken centrosymmetry, have nonzero values of the Jarosinski-Moriya interaction, a factor contributing to the emergence of the skyrmion phase.
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Magnetic order simulations confirmed the actual emergence of the skyrmion phase (upper right and lower figures).
Analysis Example
The magnetic susceptibility phase diagram of 2D layered material MX3 (X=Cl) (left) and the magnetic moment phase diagram of 2D layered material MX3 (X=Cl) (right).
The Jarosinski-Moriya interaction realizes the skyrmion phase in 2D layered material MX3 (X=Cl) (red arrows represent downward spin components, blue arrows represent upward spin components).
Background：
The challenges related to carrier mobility at the SiC/SiO2 interface in SiC-MOS devices.
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SiC is attracting attention as a power semiconductor material that exhibits excellent characteristics even under harsh conditions such as high temperature and high voltage. However, when forming the SiC/SiO2 interface to create devices, it is known that the channel conductivity significantly decreases compared to the characteristics expected from pure SiC. This presents a major challenge in improving performance.
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To obtain guidance for overcoming this challenge, analysis using simulations conducted with the first-principles calculation engine "RSDFT," available on Quloud, will be performed.
Simulation Result：
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A model of the SiC/SiO2 interface atomic structure was created, and first-principles calculations were performed under the condition of applying an electric field to determine the spatial distribution of wave functions near the bottom of the conduction band (upper figure).
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The analysis revealed that the wave function is localized much more strongly in a narrow region near the interface than expected from the effective mass approximation, which is a common analysis method in semiconductor physics.
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It is believed that when the wave function is localized near the interface, it is significantly influenced by structural irregularities at the atomic level of the interface, leading to increased scattering and consequently a decrease in mobility.
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A model was created based on the "virtual crystal approximation" by doping nitrogen atoms into the SiC layer in the region up to about 4nm from the interface of the SiC/SiO2, and first-principles calculations were performed (lower figure).
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The analysis revealed that, compared to before doping, the carrier density increases when an electric field is applied, and furthermore, the carrier distribution peaks slightly away from the interface.
Usage Flow
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Inquiry
Please feel free to contact us using the "CONTACT" button below.
Hearing
Our experienced researchers will listen to your requests and feedback.
Submission of quotation specifications
We will propose the optimal analysis methods and procedures, and create a quotation including the delivery schedule, fees, and other specifications.
Place your order
We will respond to your questions and requests, and proceed with your order upon mutual agreement.
Submission of analysis work report
We will compile the analysis results, evaluations, and discussions into a report and deliver it to you.
Please contact us first. We will conduct an initial meeting to discuss your requirements (either in-person or online). After the meeting, we will send you a quotation specification document. This document will outline the specific methods, procedures, delivery schedule, costs, etc., for the analysis. Please review it, and if there are no issues, please place your order. *No charges will be incurred until the submission of the quotation specification document.
We are available for consultation. During the initial meeting, we will conduct a hearing and discussion to propose solutions for problem-solving.
We will calculate the cost based on the scheduled number of days our researchers will be working and the total computing time required.
We guarantee that the calculation results delivered will have been computed using the best methods available at the time. If there are discrepancies from the specifications, we will address them as defects and provide appropriate measures, including recalculations if necessary. However, please note that we do not guarantee that the calculation results will match experimental values.
Depending on the specific contract, we typically provide support for a period of several months, during which we will respond to your questions via email or other means of communication.
Depending on the specific contract, but typically, all rights belong to the customer. Legally, the copyright (property rights, moral rights) remains with us, but we do not assert those rights.
