First-principles calculations predict zero or negative linear compressibility in six MCN phases (M = Ag, Au, Cu) arising from a 'bamboo forest' geometry of rigid 1D chains with sparse packing.
High- throughput electronic band structure calculations: Challenges and tools.Computational Materials Science, 49(2):299–312, 2010
5 Pith papers cite this work, alongside 1,678 external citations. Polarity classification is still indexing.
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First-principles study of designed LiMgZr2H12 predicts ambient-pressure Tc of 72.76 K and 5.36 wt% gravimetric hydrogen storage.
A finite-displacement phonon workflow for MOF-5 demonstrates that spurious imaginary modes can be eliminated by tighter force/grid convergence and careful cell/symmetry choice, with a residual soft A2g mode mapping to a shallow Fm-3 displacive minimum.
First-principles modeling shows BVB defects create intermediate bands for solar cells and PV defects enable high room-temperature conductivity via impurity bands in diamond diodes without harming mobility or thermal conductivity.
DFT calculations on As-doped MoS2 monolayers find defect-induced midgap states and Fermi level shifts that produce p-type behavior for most substitutions and n-type for interstitial As, with suggested uses in photovoltaics and FETs.
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Negative and Zero Linear Compressibility in MCN (M = Ag, Au, Cu): A First-Principles Study
First-principles calculations predict zero or negative linear compressibility in six MCN phases (M = Ag, Au, Cu) arising from a 'bamboo forest' geometry of rigid 1D chains with sparse packing.
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Ambient and Pressure Dependent Superconductivity with Hydrogen Storage Potential in Quaternary Hydride LiMgZr2H12: A Comprehensive First-principles Insights
First-principles study of designed LiMgZr2H12 predicts ambient-pressure Tc of 72.76 K and 5.36 wt% gravimetric hydrogen storage.
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A Practical Guide for Diagnosing Imaginary Phonon Modes in Metal--Organic Frameworks: The Case of MOF-5
A finite-displacement phonon workflow for MOF-5 demonstrates that spurious imaginary modes can be eliminated by tighter force/grid convergence and careful cell/symmetry choice, with a residual soft A2g mode mapping to a shallow Fm-3 displacive minimum.
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From Defects to Devices: Design Guidelines for High-Performance Diamond-Based Solar Cells and Single-Dopant Diodes
First-principles modeling shows BVB defects create intermediate bands for solar cells and PV defects enable high room-temperature conductivity via impurity bands in diamond diodes without harming mobility or thermal conductivity.
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First-principles study of the impact of As doping on the structural and electronic properties of MoS$_2$ monolayer
DFT calculations on As-doped MoS2 monolayers find defect-induced midgap states and Fermi level shifts that produce p-type behavior for most substitutions and n-type for interstitial As, with suggested uses in photovoltaics and FETs.