Phonons and related crystal properties from density-functional perturbation theory

• Microscopic origins of electron trapping in amorphous silicon nitride ( a -Si 3 N 4 ) and its role in charge-trap flash memory

  2026 Journal of Physics Condensed Matter article Engineering Semiconductor materials and devices Open access

  0

  citations
• Mechanical and electronic response of monolayer chromium trihalides CrX 3 (X = Cl, Br, I) under uniaxial strain

  2025 RSC Advances article Materials Science 2D Materials and Applications Open access

  2

  citations
• Electronic Structure and Stability of Two-Dimensional Molybdenene

  2024 ACS Applied Electronic Materials article Materials Science 2D Materials and Applications

  6

  citations
• Phonons from density-functional perturbation theory using the all-electron full-potential linearized augmented plane-wave method FLEUR *

  2023 Electronic Structure article Physics and Astronomy Advanced Chemical Physics Studies Open access

  9

  citations
• Local Alloy Order in a Ge1−xSnx/Ge Epitaxial Layer

  2023 Physical Review Applied article Physics and Astronomy Semiconductor materials and interfaces

  11

  citations
• Numerical stability and efficiency of response property calculations in density functional theory

  2023 Letters in Mathematical Physics article Physics and Astronomy Advanced Chemical Physics Studies Open access

  6

  citations
• Predicting the Na + ion transport properties of NaSICON materials using density functional theory and Kinetic Monte Carlo

  2023 Journal of Materials Chemistry A article Engineering Advanced Battery Materials and Technologies Open access

  15

  citations
• First-principles Phonon Calculations with Phonopy and Phono3py

  2022 Journal of the Physical Society of Japan article Physics and Astronomy Advanced Chemical Physics Studies Open access cited by 1 patent

  1,840

  citations
• Metathesis and Redetermination of the Crystal Structure of Cadmium Carbodiimide, CdNCN

  2021 Zeitschrift für anorganische und allgemeine Chemie article Chemistry Inorganic Chemistry and Materials Open access

  10

  citations
• Electrooxidation of C4 Polyols on Platinum Single-Crystals: A Computational and Electrochemical Study

  2020 The Journal of Physical Chemistry C article Energy Electrocatalysts for Energy Conversion Open access

  18

  citations
• Changes of Structure and Bonding with Thickness in Chalcogenide Thin Films

  2020 Advanced Materials article Materials Science 2D Materials and Applications Open access

  40

  citations

11 results