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The discovery of twisted bilayer graphene with tunable superconductivity has diverted great focus at the world of twisted van der Waals heterostructures. Here we propose a paradigm for bilayer materials, where covalent bonding replaces the van der Waals in ...
The developments of the open-source OpenMolcas chemistry software environment since spring 2020 are described, with a focus on novel functionalities accessible in the stable branch of the package or via interfaces with other packages. These developments sp ...
Maximally localized Wannier functions (MLWFs) are widely used in electronic-structure calculations. We have recently developed automated approaches to generate MLWFs that represent natural tight-binding sets of atomic-like orbitals; these describe accurate ...
In this work, we present eXtendible Heterogeneous Energy-Efficient Platform (X-HEEP), an open-source, configurable, and extendible RISC-V microcontroller to support the integration of ultra-low-power edge accelerators natively. ...
The magnetic, noncollinear parametrization of Dudarev's DFT + U method is generalized to fully relativistic ultrasoft pseudopotentials. We present the definition of the DFT + U total energy functional and the calculation of forces and stresses in the case ...
College Pk2023
The very concept of high-T-c superconductivity has originated from the discovery of superconductivity in copper oxides by Bednorz and Muller in 1986. Soon after their discovery, cuprates were recognized as undoubtedly complex and radically unconventional s ...
ELSEVIER2023
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The Cu-3d states in the high-T-c cuprates are often described as a single band of 3d(x2-y2) states, with the other four 3d states having about 2 to 3 eV higher energy due to the lower-than-octahedral crystal field at the copper sites. However, excitations ...
Amsterdam2023
It has long been postulated that within density-functional theory (DFT), the total energy of a finite electronic system is convex with respect to electron count so that 2E(v)[N-0]
Melville2023
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Black phosphorus (BP) stands out among two-dimensional(2D) semiconductorsbecause of its high mobility and thickness dependent direct band gap.However, the quasiparticle band structure of ultrathin BP has remainedinaccessible to experiment thus far. Here we ...
AMER CHEMICAL SOC2023
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Functional materials that enable many technological applications in our everyday lives owe their unique properties to defects that are carefully engineered and incorporated into these materials during processing. However, optimizing and characterizing thes ...
