Intentional carbon doping reveals CH as an abundant charged impurity in nominally undoped synthetic WS2 and WSe2

Autor: Cochrane, KA, Zhang, T, Kozhakhmetov, A, Lee, J-H, Zhang, F, Dong, C, Neaton, JB, Robinson, JA, Terrones, M, Bargioni, A Weber, Schuler, B

Publikováno v: 2D Materials, vol 7, iss 3

Understanding the physical properties and controlling the generation of intrinsic and extrinsic defects is central to the technological adoption of 2D materials in devices. Here we identify a charged carbon-hydrogen complex at a chalcogen site (CHX)

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=dedup_wf_001::206dc0020df4459c1fb754fa5cbd3c33
https://escholarship.org/uc/item/71b8p2qq

Push it to the limit: comparing periodic and local approaches to density functional theory for intermolecular interactions

Autor: Witte, J, Neaton, JB, Head-Gordon, M

Publikováno v: Molecular Physics, vol 117, iss 9-12

With the aim of systematically comparing two popular approaches to density functional theory–all-electron calculations with local basis sets, and periodic calculations employing plane wave basis sets and norm-conserving pseudopotentials–we have c

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=dedup_wf_001::cb4be8acdbc66d96f38b631579478d24
https://escholarship.org/uc/item/9qw6z4wn

Design Rules for Self-Assembly of 2D Nanocrystal/Metal-Organic Framework Superstructures

Autor: Qiu, F, Edison, JR, Preisler, Z, Zhang, Y-F, Li, G, Pan, A, Hsu, C-H, Mattox, TM, Ercius, P, Song, C, Bustillo, K, Brady, MA, Zaia, EW, Jeong, S, Neaton, JB, Du, S, Whitelam, S, Urban, JJ

Publikováno v: Angewandte Chemie (International ed. in English), vol 57, iss 40

We demonstrate the guiding principles behind simple two dimensional self-assembly of MOF nanoparticles (NPs) and oleic acid capped iron oxide (Fe3 O4 ) NCs into a uniform two-dimensional bi-layered superstructure. This self-assembly process can be co

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=dedup_wf_001::5c45dc460d36fdd69c886f36c09c85a7
https://escholarship.org/uc/item/7vd4z645

Thermodynamic signature of Dirac electrons across a possible topological transition in ZrTe5

Autor: Nair, NL, Dumitrescu, PT, Channa, S, Griffin, SM, Neaton, JB, Potter, AC, Analytis, JG

Publikováno v: PHYSICAL REVIEW B, vol 97, iss 4
Physical Review B, vol 97, iss 4
Nair, NL; Dumitrescu, PT; Channa, S; Griffin, SM; Neaton, JB; Potter, AC; et al.(2018). Thermodynamic signature of Dirac electrons across a possible topological transition in ZrTe5. Physical Review B, 97(4). doi: 10.1103/PhysRevB.97.041111. Lawrence Berkeley National Laboratory: Retrieved from: http://www.escholarship.org/uc/item/3jr401ts
Nair, NL; Dumitrescu, PT; Channa, S; Griffin, SM; Neaton, JB; Potter, AC; et al.(2018). Thermodynamic signature of Dirac electrons across a possible topological transition in ZrTe5. PHYSICAL REVIEW B, 97(4). doi: 10.1103/PhysRevB.97.041111. Lawrence Berkeley National Laboratory: Lawrence Berkeley National Laboratory. Retrieved from: http://www.escholarship.org/uc/item/6127j924

© 2018 American Physical Society. We combine transport, magnetization, and torque magnetometry measurements to investigate the electronic structure of ZrTe5, a system that is thought to be near a topological phase transition. At fields beyond the qu

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=dedup_wf_001::8fb6db190f865ca3c6a99d10ad24959b
https://escholarship.org/uc/item/6127j924

Prediction of a new class of half-metallic ferromagnets from first principles

Autor: Griffin, SM, Neaton, JB

Publikováno v: Physical Review Materials, vol 1, iss 4
Griffin, SM; & Neaton, JB. (2017). Prediction of a new class of half-metallic ferromagnets from first principles. PHYSICAL REVIEW MATERIALS, 1(4), 044401. doi: 10.1103/PhysRevMaterials.1.044401. Lawrence Berkeley National Laboratory: Lawrence Berkeley National Laboratory. Retrieved from: http://www.escholarship.org/uc/item/1k5846t7

Half-metallic ferromagnetism (HMFM) occurs rarely in materials and yet offers great potential for spintronic devices. Recent experiments suggest a class of compounds with the `ThCr$_{2}$Si$_{2}$' (122) structure -- isostructural and containing elemen

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=dedup_wf_001::b0163709ae6a5bed76033a5e4d426f72
https://escholarship.org/uc/item/1k5846t7