Q1D

Q1D performs high-throughput exploration and design of Peierls and charge density wave phases in quasi-one-dimensional (Q1D) organometallic materials using the 1/q* criterion to relate unstable phonon wavevector reciprocals to the number of formula units in distorted phases.

Key Features:

• High-throughput Screening: Evaluates a materials space comprising 1199 ring-metal units for Q1D organometallic candidates.
• Phase Identification: Identifies stability in undistorted (1 unit), Peierls (2 units), charge density wave (3–5 units), and long-wave (>5 units) distorted phases.
• Gap Analysis: Detects materials exhibiting gap-opening transitions and reports occurrences of a gap-closing Peierls transition.
• Case Studies: Reports specific examples, including a material stabilized as a charge density wave insulator.

Scientific Applications:

• Material Design: Predicts phase stability and electronic transitions to guide the design of materials with targeted electronic properties.
• Data Mining and Dataset Generation: Produces datasets for mining and analysis of phase behavior in Q1D organometallic systems.

Methodology:

Employs first-principles calculations to validate the 1/q* criterion that correlates unstable phonon wavevector reciprocals with distorted-phase formula-unit counts, and utilizes a Big Data analytics platform for data exploration and analysis (https://moldis.tifrh.res.in/data/rmq1d).