First-principles calculation material simulation matelierPHASE/0

basic information

"PHASE/0" is first-principles pseudopotential band calculation software that employs a plane wave basis using density functional theory. It allows for the analysis of electronic states, first-principles molecular dynamics, and magnetic properties. It operates on Windows PCs and Linux PC clusters. Asmus offers development, sales, and support services for the package software "PHASE/0," as well as contract analysis and consulting services utilizing the software. "PHASE/0" also runs on large computing systems such as the supercomputer "K," and we have experience in supporting its use and conducting large-scale contract analyses. ■ Seminar Information We hold experience seminars for "PHASE/0" irregularly. Please contact us for information on the next scheduled date.

Applications/Examples of results

It demonstrates its power in the analysis of various materials such as semiconductors, dielectrics, magnetic materials, organic compounds, metals, and ceramics.

Detailed information

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  Snapshot of Atomic Configuration | First-Principles Molecular Dynamics Calculation | Asmus Corporation <First-Principles Molecular Dynamics Calculation> In recent years, with remarkable improvements in computer performance, first-principles molecular dynamics (MD) calculations have become accessible. To obtain accurate results with classical MD, high-quality empirical interatomic potentials are required, but these are not always readily available. On the other hand, first-principles MD calculates the forces acting between atoms from the electronic states, eliminating the need for empirical interatomic potentials.

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  Mean Squared Displacement | First-Principles Molecular Dynamics Calculation | Asmus Corporation <First-Principles Molecular Dynamics Calculation> In recent years, with remarkable improvements in computer performance, first-principles molecular dynamics (MD) calculations have become accessible. To obtain accurate results in classical MD, high-quality empirical interatomic potentials are required, but these are not always readily available. On the other hand, in first-principles MD, the forces acting between atoms are calculated from the electronic states, so empirical interatomic potentials are not necessary.

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  Charge Density Distribution | Defect Level Analysis in Wide Bandgap Semiconductors | Asmus Corporation <Defect Level Analysis in Wide Bandgap Semiconductors> In the fabrication of semiconductor devices, it is important to understand and control the effects of impurities and defects present in the crystal on the electronic states. Such analyses are where PHASE/0 excels. Here, we will introduce defects in gallium nitride (GaN), which is being researched and developed as a material for power devices.

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  Density of States | Density of States, Band Structure Diagram, and Fermi Surface | Asmus Corporation <Density of States, Band Structure Diagram, and Fermi Surface> In the calculations of "PHASE/0," we precisely determine the electronic states, allowing us to obtain the density of states and band structure. As an example, we present the density of states and band structure for MgB2 in the diagram. When creating the band structure diagram, we used a GUI to specify the symmetry lines within the Brillouin zone.

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  Band Structure | Density of States, Band Structure Diagram, and Fermi Surface | Asmus Corporation <Density of States, Band Structure Diagram, and Fermi Surface> In the calculations of "PHASE/0," we precisely determine the electronic states, allowing us to obtain the density of states and band structure. As an example, we present the density of states and band structure for MgB2 in the diagram. When creating the band structure diagram, we used a GUI to specify the symmetry lines within the Brillouin zone.

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  Specification of Symmetry Lines Using GUI | Density of States, Band Structure Diagram, and Fermi Surface | Asmus Corporation <Density of States, Band Structure Diagram, and Fermi Surface> In the calculations of "PHASE/0," we precisely determine the electronic states, allowing us to obtain the density of states and band structure. As an example, we present the density of states and band structure for MgB2 in the diagram. When creating the band structure diagram, we used the GUI to specify the symmetry lines within the Brillouin zone.

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  Fermi Surface | Density of States and Band Structure Diagram and Fermi Surface | Asmus Corporation <Density of States and Band Structure Diagram and Fermi Surface> In the calculations of "PHASE/0," we precisely determine the electronic states, allowing us to obtain the density of states and band structure. As an example, we present the density of states and band structure for MgB2 in the diagram. When creating the band structure diagram, we used a GUI to specify the symmetry lines within the Brillouin zone. Additionally, we can also visualize the Fermi surface (constant energy surface).

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  Charge Density Near the Fermi Energy | Charge Density Distribution | Asmus Corporation <Charge Density Distribution> In density functional theory, charge density is a very important physical quantity, and its calculation results can be visualized. It is also possible to extract and visualize the charge density for specific energy regions. As an example, we have visualized the charge density near the Fermi energy of graphene.

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  Density of states of silicon single crystal | Hybrid functional | Asmus Corporation <Hybrid Functional> In "PHASE/0," the Generalized Gradient Approximation (GGA) is used as a standard approximation for correlation-exchange energy, allowing for accurate calculations of many physical properties with low computational load. While GGA struggles with "band gaps," hybrid functional approximations have recently become practically useful. This will be introduced through the calculation results of silicon and tin single crystals (diamond structure).