First principles exploration for half metallic materials

... 115 v Summary First principles calculations based on Density Functional Theory (DFT) have been performed to explore new half metallic materials for spintronics applications Based ... mismatch between a half metallic ferromagnet and a substrate semiconductor should not exceed 5% However, while some of the known half metallic ferromagnets can serve as spin electrodes for g...

Ngày tải lên: 14/09/2015, 18:14

... 3acc √ x−y , ˆ ˆ (1. 2) CHAPTER INTRODUCTION TO GRAPHENE- RELATED MATERIALS b1 (b) a2 a2 Κ' a1 A a1 b2 (a) Μ B Y Γ Κ X Figure 1. 1: (a) The atomistic model of the hexagonal network of graphene; the ... INTRODUCTION TO GRAPHENE- RELATED MATERIALS = Figure 1. 2: The three equivalent Clar structures of graphene ing strength of 42 Nm -1 and Young’s modulus of 1. 0 TPa w...

Ngày tải lên: 09/09/2015, 11:21

... the graphene moiré pattern on Ru(0001), Co atoms nucleate in both valley regions, 22 5 while Rh, 22 6 Pt, 22 7 ,22 8 Pd, 22 6 and Ru 21 2 atoms preferentially deposit in the Cfcc valley, while Au 22 6 ... orbitals Consider a bond made up of two orbitals: ψ = c1 φ1 + c2 2 (5 .2) If ψ is normalized, then |ψ |2 dr = = |c1 φ1 + c2 2 |2 dr = c2 + c2 + 2c1 c2 S 12 , (5.3) where S 12...

Ngày tải lên: 09/09/2015, 11:22

... N=3p+2 1.111 1 .38 3 1.4 23 1. 438 1. 433 1.441 1. 433 1. 438 1.4 23 1 .38 3 Figure 6 .3: The three families of AGNR-N: the N = 3p family has only one possible Clar’s structure, the N = 3p + family has ... intrinsic strength of monolayer graphene Science, 32 1, 38 5 38 8 (2008) [14] Moser, J., Barreiro, A., and Bachtold, A Current-induced cleaning of graphene Appl Phys Lett., 91...

Ngày tải lên: 09/09/2015, 11:22

... materials and 2D materials based nanoelectronics 1.3 Challenges in 2D materials based nanoelectronics 1.3.1 2D materials and metal contact 1.3.2 2D materials ... materials should be found to replace Si 1.2 2D materials and 2D materials based nanoelectronics 2D materials with atomic scale thickness seem fit the ultimate goal of MOSFET scaling best, becaus...

Ngày tải lên: 08/09/2015, 13:44

... v First Principles: Designing Effective Education Programs for School Health in Developing Countries Introduction Credit: Lesley Drake/Deworm the World What does school health mean? School health ... of education First Principles: Designing Effective Education Programs for School Health in Developing Countries 11 for data-driven decisi...

Ngày tải lên: 14/02/2014, 13:20

... water and (c) cellulose in Iβ crystal 67 Figure 5.13 Radial distribution functions for cellulose around (a) OA and OB atoms of [Ac], (b) C1 atom of [BMIM]+, and (c) OW atom of water in cellulose/ [BMIM][Ac]/water ... k force constants of proper and improper torsional potentials bij bond distance between atoms i and j xxi ijk angle by atoms i, j and k ijkl & ijkl proper...

Ngày tải lên: 09/09/2015, 11:17

... 3.5.1 Defect formation energy 3.5.2 45 Migration energy: nudged elastic band (NEB) method References Part II Lithium- Nitrogen Based Compound as Lithium Ionic Conductor Similar Li+ Superionic Conductivity ... complex hydrides as novel solid lithium ion conductors for battery applications In addition to store hydrogen in above Li-N based compounds, another option is to...

Ngày tải lên: 10/09/2015, 08:29

... Abstract Rapid developments of nanoelectronics and spintronics call for the design of new materials for building blocks of nanoscale electronic devices In this thesis, first principles calculations ... (b) Band structures of 10-, 12-, and 14-aGNR and 6-zGNR The calculated band gaps are 1.21, 0.54, 0.22 eV for 10-aGNR, 12aGNR and 14-aGNR respectively Ca and Cz are...

Ngày tải lên: 10/09/2015, 08:30

... A 217 C5 1) - - +650 A 217 C12 1) - - (+400) 1) A 352 LC3 (+400) 1) A 352 LC9 2) - - +540 A 743 CA15 - - +540 A 217 CA15 - - +540 A 487 CA-6NM - - REMARKS EN 1021 3-3 G9Ni14 1.5638 - 1) For resistance ... CEN EN 1002 8-2 16Mo3 1.5415 - EN 1002 8-2 13CrMo 4-5 1.7335 - EN 1002 8-2 11CrMo 9-1 0 1.7380 3) - ISO REMARKS NOT for hydrog...

Ngày tải lên: 19/12/2013, 17:05

... merchandise table to pick up a memento of the show or of when you first met “Bump into” that special someone during a particularly rowdy number Pair up for the power ballad by loaning your lighter ... Combine in jar  close lid ; Submerge in hot water Stir to blend Cool before applying Blend until pureed Strain; reserve liquid Store in refrigerator blend my own toner fl oz (...

Ngày tải lên: 15/01/2014, 12:15

... on the founding principles of project management, we will use the term First Principles It may be asked “Do we really need a set of First Principles of Project Management ”? The problem is ... content First Principles of Project Management Based on the foregoing criteria, the following First principles are proposed These principles build extensively on the wor...

Ngày tải lên: 18/02/2014, 07:20

... Conclusion In this paper, we have presented a best-first search algorithm for producing referring expressions that identify sets of objects The power of the algorithm comes from linguistically motivated ... preceding sibling node (dominance cut-oft) The best-first search is performed by the procedure Search (Figure 3) It maintains the variables Procedure Search Best

Ngày tải lên: 22/02/2014, 02:20

... models Optical properties of SiNWs and GeNWs In Section of the present paper, we aim to point out the importance of the many-body effects on the optical response of some of the studied nanowires ... [41] Optical gaps in SiNWs and GeNWs: quantum confinement and anisotropy effects In this section, we will describe the electronic properties of hydrogen passivated, free...

Ngày tải lên: 16/03/2014, 15:33

... System-Level Modeling and Design Space Exploration for Multiprocessor Embedded System-on-Chip Architectures Cover design: Ren´ Staelenberg, Amsterdam e Cover illustration: “Binary exploration ... on pruning and exploration In the domain of embedded systems and hardware/software co -design, several studies have been performed for system-level synthesis [13], [...

Ngày tải lên: 28/03/2014, 23:20