405 citations
- National Institute of Standards and TechnologyUS29 papers
- University of Maryland, College ParkUS9 papers
- Physical Measurement LaboratoryUS6 papers
- Argonne National LaboratoryUS4 papers
- Joint Quantum InstituteUS4 papers
- Rensselaer Polytechnic InstituteUS4 papers
- Carnegie Mellon UniversityUS2 papers
- Center for Nanoscale Science and TechnologyUS2 papers
- Duke UniversityUS2 papers
- École Polytechnique Fédérale de LausanneCH2 papers
- Lawrence Berkeley National LaboratoryUS2 papers
- Massachusetts Institute of TechnologyUS2 papers
Showing 2017 · cond-mat.mtrl-sciShow all
3 papers · 2 filters
cond-mat.mtrl-sci2017★ 405 cited
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…
cond-mat.mtrl-sci2017★ 57 cited
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…
cond-mat.mtrl-sci2017★ 47 cited
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,…