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B-I Cluster Structures from Ab Initio Calculations B x I B x I 2 B x I 3 I>3 BI + LDA −0.5 GGA −0.4 BI 2 0 −2.5 −2.3 B 2 I 0 B 2 I 2 0 B 3 I - B 3 I 2 0 + 0 - - BI3 B2I3 B3I3 B4I3 −4.8 −4.5 B 4 I 4 - −9.2 −7.8 −2.0 −1.2 −3.0 −2.4 −6.0 −5.3 −3.0 −2.2 −4.1 −2.6 −6.6 −5.6 X.-Y. Liu, W. Windl, and M. P. Masquelier, APL 77, 2018 (2000). Computational Materials Science and Engineering B 4 I 2- −5.5 −4.3 B 4 I 2 0 −5.5 −4.3 −7.0 −5.9 B 12 I 7 2- −24.4 N/A
Activation and Clusters 30 min anneal, different T (equiv. constant T, varying times) GGA B 3 I 3 - B 3 I - Computational Materials Science and Engineering
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 and 50: Previous calculations and new ones.
Page 51 and 52: MD smoothes out most of the conduct
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: Cluster Formation - Reaction Barrie
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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