405 citations
- National Institute of Standards and TechnologyUS11 papers
- University of Maryland, College ParkUS5 papers
- Joint Quantum InstituteUS3 papers
- Rensselaer Polytechnic InstituteUS3 papers
- Argonne National LaboratoryUS2 papers
- Center for Nanoscale Science and TechnologyUS2 papers
- Physical Measurement LaboratoryUS2 papers
- Seoul National UniversityKR2 papers
- Cornell UniversityUS1 paper
- École Polytechnique Fédérale de LausanneCH1 paper
- Georgia Institute of TechnologyUS1 paper
- Institute of Atomic and Molecular Sciences, Academia SinicaTW1 paper
7 papers · 1 filter
Unraveling the dislocation core structure at a van der Waals gap in bismuth telluride
D. L. Medlin, N. Yang, C. D. Spataru +2
Tetradymite-structured chalcogenides such as bismuth telluride Bi_{2}Te_{3} are of significant interest for thermoelectric energy conversion and as topological insulators. Dislocat…
JDFTx: software for joint density-functional theory
Ravishankar Sundararaman, Kendra Letchworth-Weaver, Kathleen A. Schwarz +3
Density-functional theory (DFT) has revolutionized computational prediction of atomic-scale properties from first principles in physics, chemistry and materials science. Continuing…
Strain Engineering a Charge Density Wave Phase in Transition Metal Dichalcogenide 1T-VSe
Duming Zhang, Jeonghoon Ha, Hongwoo Baek +10
We report a rectangular charge density wave (CDW) phase in strained 1T-VSe thin films synthesized by molecular beam epitaxy on c-sapphire substrates. The observed CDW structure…
Thermodynamics of the Flexible Metal-Organic Framework Material MIL-53(Cr) From First Principles
Eric Cockayne
We use first-principles density functional theory total energy and linear response phonon calculations to compute the Helmholtz and Gibbs free energy as a function of temperature,…
Benchmark Problems for Numerical Implementations of Phase Field Models
A. M. Jokisaari, P. W. Voorhees, J. E. Guyer +2
We present the first set of benchmark problems for phase field models that are being developed by the Center for Hierarchical Materials Design (CHiMaD) and the National Institute o…
Chern insulator at a magnetic rocksalt interface
Kevin F. Garrity, David Vanderbilt
Considerable efforts have recently been devoted to the experimental realization of a two-dimensional Chern insulator, i.e., a system displaying a quantum anomalous Hall effect. How…