6 Result(s)
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Article
Kristian S. Thygesen
Materials Science
Computational Intelligence
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Article
Open AccessTwo-dimensional ferroelectrics from high throughput computational screening
We report a high throughput computational search for two-dimensional ferroelectric materials. The starting point is 252 pyroelectric materials from the computational 2D materials database (C2DB) and from these...
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Open AccessExploring and machine learning structural instabilities in 2D materials
We address the problem of predicting the zero-temperature dynamical stability (DS) of a periodic crystal without computing its full phonon band structure. Here we report the evidence that DS can be inferred wi...
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Open AccessQuantum point defects in 2D materials - the QPOD database
Atomically thin two-dimensional (2D) materials are ideal host systems for quantum defects as they offer easier characterisation, manipulation and read-out of defect states as compared to bulk defects. Here we ...
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Open AccessStructural and chemical mechanisms governing stability of inorganic Janus nanotubes
One-dimensional inorganic nanotubes hold promise for technological applications due to their distinct physical/chemical properties, but so far advancements have been hampered by difficulties in producing singl...
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Open AccessTowards fully automated GW band structure calculations: What we can learn from 60.000 self-energy evaluations
We analyze a data set comprising 370 GW band structures of two-dimensional (2D) materials covering 14 different crystal structures and 52 chemical elements. The band structures contain a total of 61716 quasipa...
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Open AccessBeyond the RPA and GW methods with adiabatic xc-kernels for accurate ground state and quasiparticle energies
We review the theory and application of adiabatic exchange–correlation (xc)-kernels for ab initio calculations of ground state energies and quasiparticle excitations within the frameworks of the adiabatic conn...
