Skip to content
DraconiticResearch
Search Sources API
194,164 studies31 sourcesUpdated 28 min ago
PreprintCC BY 4.0arXiv

Electronic Origins of Elastic Behavior in Rocksalt, Zinc-Blende and Wurtzite 3d Transition-Metal Nitrides

  • Jesus Cañas
  • Oliver Ambacher
Open at sourcePDFDOICite

Abstract

We present a comprehensive ab-initio study of the elastic properties of the IV-period transition metal nitrides, highlighting the correlation between their mechanical behavior and electronic structure. By analyzing the electronic density of states, we reveal how the occupation of bonding or antibonding orbitals determines the evolution of elastic properties along the period. Furthermore, we examine trends across different crystal structures, specifically comparing rocksalt, zincblende and wurtzite phases, to uncover how variations in crystal symmetry and atomic coordination influence their elastic properties.

Related

  1. Polar Wurtzite NbAlN: A Transition‐Metal Nitride Alloy for Polarization‐Engineered GaN Heterostructures
    Atsushi Kobayashi, Souta Kurogi, Tomoya Okuda +10
    Advanced Materials (Deerfield Beach, Fla.)Peer-reviewedCC BY 4.0Full textCondensed matterPMC
  2. Orbital-selective electronic modes induced by doping and originating from distinct spin excitations: an essential feature of orbital-selective Mott transition
    Masanori Kohno
    arXivPreprintarXiv licenceFull textCondensed matterStatistical & nonlinear physicsarXiv
  3. Light-Induced Transient Polarization Reversal in Rhombohedrally Stacked Bilayer Transition Metal Dichalcogenides via an Electronic Mechanism
    Xiangzhou Zhu, Stefano Mocatti, Matteo Calandra
    arXivPreprintCC BY 4.0Full textCondensed matterarXiv
  4. Extraction of different electronic contributions to transport properties of transition metals from first principles
    I. S. Galtsov, D. V. Minakov, P. R. Levashov
    arXivPreprintarXiv licenceFull textCondensed matterarXiv
  5. First-Principles Study of I2 and CH3I Adsorption on Transition Metal Decorated 2D-Material substrates : Insights from Electronic Structure and Reaction Kinetics
    M. Meena, P. Anees
    arXivPreprintarXiv licenceFull textCondensed matterarXiv

Cite

BibTeXRIS
BibTeX
@misc{canas2026electronic,
  title = {{Electronic Origins of Elastic Behavior in Rocksalt, Zinc-Blende and Wurtzite 3d Transition-Metal Nitrides}},
  author = {Jesus Cañas and Oliver Ambacher},
  howpublished = {arXiv},
  year = {2026},
  month = sep,
  doi = {10.48550/arxiv.2609.18365},
  eprint = {2609.18365},
  archivePrefix = {arXiv},
  url = {https://arxiv.org/abs/2609.18365},
  note = {CC BY 4.0},
}
RIS
TY  - UNPB
TI  - Electronic Origins of Elastic Behavior in Rocksalt, Zinc-Blende and Wurtzite 3d Transition-Metal Nitrides
AU  - Jesus Cañas
AU  - Oliver Ambacher
PY  - 2026
DA  - 2026/09/16
PB  - arXiv
DO  - 10.48550/arxiv.2609.18365
UR  - https://arxiv.org/abs/2609.18365
AB  - We present a comprehensive ab-initio study of the elastic properties of the IV-period transition metal nitrides, highlighting the correlation between their mechanical behavior and electronic structure. By analyzing the electronic density of states, we reveal how the occupation of bonding or antibonding orbitals determines the evolution of elastic properties along the period. Furthermore, we examine trends across different crystal structures, specifically comparing rocksalt, zincblende and wurtzite phases, to uncover how variations in crystal symmetry and atomic coordination influence their elastic properties.
ER  -