Browsing by Subject "DFT"
Now showing items 1-4 of 4
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Improved Charge Transfer and Barrier Lowering across a Au-MoS2 Interface through the Insertion of a Layered Ca2N Electride
(2021-08-31)Transition-metal dichalcogenides (TMDCs) are a family of layered semiconductors with great potential to impact the upcoming field of two-dimensional (2D) electronics. In particular, MoS2 is a TMDC with a desirable band ... -
IN SITU VOLUME STUDIES OF LI-ION POUCH CELLS
(2015)The lifetime of Li-ion cells can increase more than tenfold when a few weight percent of additives is added to the electrolyte of the cells. A principal challenge in understanding how these additives work is how they affect ... -
LITHIUM AND OXYGEN UNDER HIGH PRESSURE: FINITE-T PHASE STABILITY AND MELTING
(2015)Understanding the phase diagram of materials as a function of pressure and temperature is one of the most fundamental problems in condensed matter physics. When materials are compressed, modifications of their electronic ... -
MODELING DISPERSION INTERACTIONS ON METAL SURFACES USING THE EXCHANGE-HOLE DIPOLE MOMENT
(2018-07-23)Graphene is a two-dimensional material possessing unique electrical and physi- cal properties. London dispersion interactions play a significant role in its adsorp- tion and friction on metal surfaces. Accurate computational ...