Defects in liquid selenium

Kresse, Georg; Kirchhoff, F.; Gillan, M. J.

doi:10.1103/physrevb.59.3501

Cited by 1,775 publications

(1,940 citation statements)

References 38 publications

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“…Density-functional theory calculations with the Perdew-Burke-Ernzerhof (PBE) 50 and the van der Waals Berland-Per Hyldgaard (BH) 51 exchange-correlation functionals were carried out on unit cells containing four atoms to determine the elastic energy barrier E C in Table 1, with the VASP 41,42 (PBE, Method 1) and SIESTA 43 codes (PBE, Method 2; and BH, Method 3). This required a dedicated deployment of pseudopotentials for the SIESTA code for most of the chemical elements employed in this work.…”

Section: Methodsmentioning

confidence: 99%

“…The magnitude of E C was determined through stringent calculations with the VASP code 41,42 whose details are provided as Supporting Information. As indicated previously, Car-Parrinello MD calculations will also be necessary to verify our main claim, and these calculations are prohibitively expensive on any computational code that employs plane-wave sets.…”

Section: Structural Degeneracies At Zero Temperaturementioning

confidence: 99%

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Two-Dimensional Disorder in Black Phosphorus and Monochalcogenide Monolayers

et al. 2016

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Ridged, orthorhombic two-dimensional atomic crystals with a bulk Pnma structure such as black phosphorus and monochalcogenide monolayers are an exciting and novel material platform for a host of applications. Key to their crystallinity, monolayers of these materials have a four-fold degenerate structural ground state, and a single energy scale E C (representing the * To whom correspondence should be addressed † Department of Physics. elastic energy required to switch the longer lattice vector along the x− or y−direction) determines how disordered these monolayers are at finite temperature. Disorder arises when nearest neighboring atoms become gently reassigned as the system is thermally excited beyond a critical temperature T c that is proportional to E C /k B . E C is tunable by chemical composition and it leads to a classification of these materials into two categories: (i) Those for which E C ≥ k B T m , and (ii) those having k B T m > E C ≥ 0, where T m is a given material's melting temperature. Black phosphorus and SiS monolayers belong to category (i): these materials do not display an intermediate order-disorder transition and melt directly. All other monochalcogenide monolayers with E C > 0 belonging to class (ii) will undergo a two-dimensional transition prior to melting. E C /k B is slightly larger than room temperature for GeS and GeSe, and smaller than 300 K for SnS and SnSe monolayers, so that these materials transition near room temperature. The onset of this generic atomistic phenomena is captured by a planar Potts model up to the orderdisorder transition. The order-disorder phase transition in two dimensions described here is at the origin of the Cmcm phase being discussed within the context of bulk layered SnSe.

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Section: Methodsmentioning

confidence: 99%

Section: Structural Degeneracies At Zero Temperaturementioning

confidence: 99%

Two-Dimensional Disorder in Black Phosphorus and Monochalcogenide Monolayers

et al. 2016

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“…We used a plane wave basis set, the GGA-Perdew-Wang-91 31 exchange correlation function, and the Projector Augmented Wave (PAW) method 32 , with electronic configurations La (5s2 5p6 6s2 5d1), Sr (5s2 4p6), O s (soft oxygen pseudopotential, 2s2 2p4), B = Cr pv (3p6 3d5 4s1), Mn pv (3p6 3d6 4s1), Fe pv (3p6 3d7 4s1), Co (3d8 4s1), and Ni pv (3p6 3d9 4s1). All calculations were performed with an energy cut-off of 450 eV.…”

Section: B Computational Methods 1 Density Function Theory (Dft) Modementioning

confidence: 99%

Ab initio GGA+U study of oxygen evolution and oxygen reduction electrocatalysis on the (001) surfaces of lanthanum transition metal perovskites LaBO₃(B = Cr, Mn, Fe, Co and Ni)

Lee

Gadre

Shao‐Horn

et al. 2015

Phys. Chem. Chem. Phys.

105

135

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ARTICLEThis journal is © The Royal Society of Chemistry 2013 J. Name., 2013, 00, 1--3 | 1 A IntroductionSearch and design of highly active and less expensive materials for catalyzing the sluggish kinetics of the oxygen reduction reaction (ORR) and the oxygen evolution reaction (OER) is of primary importance in many electrochemical energy device applications such as direct-solar and electrolytic water splitting, metal-air batteries, and fuel cells [1][2][3][4][5][6] . In replacement of noble metal containing catalysts, first row transition-metal perovskites are promising candidate materials for catalyzing OER and ORR in alkaline solution. A number of activity descriptor approaches provide an efficient and practical guidance to facilitate screening of alternate perovskite OER and ORR catalysts 4,5,7 , such as number of d-electrons 1, 8 , oxidation enthalpy 1, 9 , the p-band center relative to the Fermi level 6 , the degree of overlapping between the e g orbitals of the M(3d) band and the O(2p) band relative to the Fermi level 10 , and free energies of formation of the bulk perovskites relative to metal and H 2 O/H 2 11. However, there are still many questions about surfaces and interfaces of the transition-metal perovskite catalyst systems in the aqueous environment under the OER and ORR conditions which have invoked further experimental studies 12,13 . These questions include, e.g., what are the stable surfaces for these perovskites, how different surface orientations/terminations result in different activities, how the bulk electronic structure descriptors can be used to describe activities of various surface terminations, and whether/how surface stability is linked to surface catalytic activities. First principles-based Density Functional Theory (DFT) methods are now able to simulate catalytic reactions at specific metal oxide surfaces and extract surface electronic structure and energetic details, which can provide new insights into structure-activity relationships and strategies for material design and development 7,[14][15][16] . For example, Man et al. 14 have performed

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“…The electron-ion interaction is described by PAW method [39] . 29.40 Ry is used as the plane wave basis set cutoff.…”

Section: Methodsmentioning

confidence: 99%

A Thresholdless Tunable Raman Nanolaser using a ZnO–Graphene Superlattice

Zhu

Tian

et al. 2016

Advanced Materials

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Nanolasers based on surface plasmon opens up new platform for advanced nanophotonics technologies. [1][2][3][4][5][6] As Raman scattering process convert pump laser into new frequencies, so development of Raman nanolaser may allows for tunable nanolasers and boost the development of innovative nanophotonics technology. The Raman conversion for conventional Raman laser is intrinsically challenging as high intensities of the pump laser are required to drive the nonlinear effect. In recent years, miniaturization of Raman silicon laser has been successfully achieved with the assistance of reverse-biased p-i-n diode at centimeter size or photonics-crystal with high-quality-factor nanocavity at micrometer size. [7][8][9] However, for applications such as high-resolution medical imagings or on-chip optical communications, 'ultimate' nanolasers with scalable, thresholdless,

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Defects in liquid selenium

Cited by 1,775 publications

References 38 publications

Two-Dimensional Disorder in Black Phosphorus and Monochalcogenide Monolayers

Two-Dimensional Disorder in Black Phosphorus and Monochalcogenide Monolayers

Ab initio GGA+U study of oxygen evolution and oxygen reduction electrocatalysis on the (001) surfaces of lanthanum transition metal perovskites LaBO₃(B = Cr, Mn, Fe, Co and Ni)

A Thresholdless Tunable Raman Nanolaser using a ZnO–Graphene Superlattice

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Defects in liquid selenium

Cited by 1,775 publications

References 38 publications

Two-Dimensional Disorder in Black Phosphorus and Monochalcogenide Monolayers

Two-Dimensional Disorder in Black Phosphorus and Monochalcogenide Monolayers

Ab initio GGA+U study of oxygen evolution and oxygen reduction electrocatalysis on the (001) surfaces of lanthanum transition metal perovskites LaBO3(B = Cr, Mn, Fe, Co and Ni)

A Thresholdless Tunable Raman Nanolaser using a ZnO–Graphene Superlattice

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Ab initio GGA+U study of oxygen evolution and oxygen reduction electrocatalysis on the (001) surfaces of lanthanum transition metal perovskites LaBO₃(B = Cr, Mn, Fe, Co and Ni)