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Current (A) Bias (V) Previous calculations and new ones. Black is relaxed with Vasp and converged with Siesta.
MD smoothes out most of the conductance peaks calculated without MD. However, the overall effect of MD does not seem to be very important. That is an important result because it tells us that the Schottky barrier is extremely important for the device characteristics but interface defects are not. Transport seems to average out the defects generated with MD. Notice in the lower plot that there is no exponential regime, indicating ohmic behavior. Slide 7 shows that for the aligned structure the tunneling regime is very clear up to ~6 V.
Page 1 and 2: Ab-initio Assisted Process and Devi
Page 3 and 4: 1. Semiconductor Technology Scaling
Page 5 and 6: Role of Ab-Initio Methods on Nanosc
Page 7 and 8: Bridging the Length Scales: Ab-Init
Page 9 and 10: Buczko et al. Abrupt vs. Diffuse In
Page 11 and 12: intensity (a.u.) 70 60 50 40 30 20
Page 13 and 14: site and momentum resolved DOS Si-L
Page 15 and 16: 0.5 nm nm Si Combining Theory and E
Page 17 and 18: Band Line-Up Si/SiO 2 Real-space ba
Page 19 and 20: Intensity Z-Contrast Ge/SiO Interfa
Page 21 and 22: Monte Carlo Results - Animation •
Page 23 and 24: 0.5 nm Si Intensity Si/SiO vs. Ge/S
Page 25 and 26: Conclusions 2 • Atomic-scale char
Page 27 and 28: I p ( ) ( ) 2 V = ∫ T , ( ) ( ) =
Page 29 and 30: The Molecular Transport Problem I E
Page 31 and 32: Accelerated Molecular Dynamics •
Page 33 and 34: Carbon Nanotube on Pt • From work
Page 35 and 36: Carbon Nanotube on Ti •Large rela
Page 37 and 38: Contact Dependence of I-V Curve for
Page 39 and 40: Contact Dependence of I-V Curve for
Page 41 and 42: Funding • Semiconductor Research
Page 43 and 44: Right: • Ti below 10 a.u. and abo
Page 45 and 46: The main peak in the X structure is
Page 47 and 48: Current (A)
Page 49: Previous calculations and new ones.
Page 53 and 54: MOSFET Scaling: Ultrashallow Juncti
Page 55 and 56: Ab-Initio Calculations - Standard C
Page 57 and 58: How To Find Migration Barriers I
Page 59 and 60: Calculation of Diffusion Prefactors
Page 61 and 62: T( o C) Reason for Deactivation - S
Page 63 and 64: Cluster Formation - Reaction Barrie
Page 65 and 66: Activation and Clusters 30 min anne
Page 67 and 68: *A. Asenov Statistical Effects in N
Page 69 and 70: Vacuum level E F Lead CNT VB CNT-FE
Page 71 and 72: The main peak in the X structure is
Page 73: PDOS for the relaxed CNT in line wi

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