Two-dimensional transitional metal dihydride crystals with anisotropic and spin-polarized Fermi Dirac cones

2018 ◽  
Vol 6 (42) ◽  
pp. 11243-11247 ◽  
Author(s):  
Haifeng Lv ◽  
Daoxiong Wu ◽  
Xiuling Li ◽  
Xiaojun Wu ◽  
Jinlong Yang
Keyword(s):  
First Principles ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Transitional Metal ◽  
Spin Polarized

Four new 2D MH2 crystals with anisotropic and spin-polarized Fermi–Dirac cones are reported by using first-principles calculations.

scholarly journals Coverage-dependent magnetic and electronic properties of graphene with Co adatoms

2021 ◽  
pp. 2150165
Author(s):  
Min Gao ◽  
Jun Hu
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
Dirac Point ◽  
2D Materials ◽  
Anomalous Hall Effect ◽  
Spin Moment ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Spin Polarized ◽  
Topological States

Decorating two-dimensional (2D) materials with transition-metal adatoms is an effective way to bring about new physical properties that are intriguing for applications in electronics and spintronics devices. Here, we systematically studied the coverage-dependent magnetic and electronic properties of graphene decorated by Co adatoms, based on first-principles calculations. We found that if the Co coverage is larger than 1/3[Formula: see text]ML, the Co atoms will aggregate to form a Co monolayer and then a van der Waals bilayer system between the Co monolayer and graphene forms. When the Co coverage is [Formula: see text][Formula: see text]ML, the Co adatom is spin-polarized with spin moment varying from 1.1 to 1.4[Formula: see text][Formula: see text]. The [Formula: see text] and [Formula: see text] orbitals of Co hybridize significantly with the [Formula: see text] bands of graphene, which generates a series of new bands in the energy range from [Formula: see text][Formula: see text]eV to 1[Formula: see text]eV with respect to the Dirac point of graphene. In most cases, the new bands near the Fermi level lead to topological states characterized by the quantum anomalous Hall effect.

Polar catastrophe at the MgO(100)/SnO2(110) interface

2016 ◽  
Vol 4 (47) ◽  
pp. 11129-11134
Author(s):  
A. Albar ◽  
U. Schwingenschlögl
Keyword(s):  
First Principles ◽  
Electron Gas ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Dimensional Electron ◽  
Two Dimensional Electron Gas ◽  
Spin Polarized ◽  
The Creation ◽  
Dimensional Electron Gas

First-principles calculations for the MgO(100)/SnO2(110) interface demonstrate the creation of a two-dimensional electron gas or spin-polarized hole gas depending on the termination.

scholarly journals Dipole-induced Ohmic contacts between monolayer Janus MoSSe and bulk metals

2021 ◽  
Vol 5 (1) ◽  
Author(s):  
Ning Zhao ◽  
Udo Schwingenschlögl
Keyword(s):  
First Principles ◽  
Ohmic Contacts ◽  
Electrode Materials ◽  
Electronic Device ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Fermi Level Pinning ◽  
Common Electrode ◽  
Two Sides ◽  
Metallic Electrodes

AbstractUtilizing a two-dimensional material in an electronic device as channel layer inevitably involves the formation of contacts with metallic electrodes. As these contacts can dramatically affect the behavior of the device, we study the electronic properties of monolayer Janus MoSSe in contact with different metallic electrodes by first-principles calculations, focusing on the differences in the characteristics of contacts with the two sides of MoSSe. In particular, we demonstrate that the Fermi level pinning is different for the two sides of MoSSe, with the magnitude resembling that of MoS2 or MoSe2, while both sides can form Ohmic contacts with common electrode materials without any further adaptation, which is an outstanding advantage over MoS2 and MoSe2.

scholarly journals Two-dimensional Weyl points and nodal lines in pentagonal materials and their optical response

Nanoscale ◽  
2021 ◽  
Author(s):  
Sergio Bravo ◽  
M. Pacheco ◽  
V. Nuñez ◽  
J. D. Correa ◽  
Leonor Chico
Keyword(s):  
First Principles ◽  
Optical Response ◽  
Symmetry Analysis ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Nodal Lines

A symmetry analysis combined with first-principles calculations of two-dimensional pentagonal materials (PdSeTe, PdSeS, InP5 and GeBi2) based on the Cairo tiling reveal nontrivial spin textures, nodal lines and Weyl points.

Ferromagnetic Dirac Half-Metallicity in Transition Metal Embedded Honeycomb Borophene

2021 ◽  
Author(s):  
Yanxia Wang ◽  
Xue Jiang ◽  
Yi Wang ◽  
Jijun Zhao
Keyword(s):  
Transition Metal ◽  
First Principles ◽  
Valence Electron ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Next Generation ◽  
Half Metallicity ◽  
Counting Rule ◽  
Spintronic Devices ◽  
Electron Counting

Exploring two-dimensional (2D) ferromagnetic materials with intrinsic Dirac half-metallicity is crucial for the development of next-generation spintronic devices. Based on first-principles calculations, here we propose a simple valence electron-counting rule...

SIn2Te/TeIn2Se: a type-II heterojunction as water-splitting photocatalyst with high solar energy harvesting

2021 ◽  
Author(s):  
Peishen Shang ◽  
Chunxiao Zhang ◽  
Mengshi Zhou ◽  
Chaoyu He ◽  
Tao Ouyang ◽  
...  
Keyword(s):  
Energy Harvesting ◽  
Solar Energy ◽  
Water Splitting ◽  
First Principles ◽  
Type Ii ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Solar Energy Harvesting ◽  
Renewable Hydrogen

Searching for photocatalysts is crucial for the production of renewable hydrogen from water. Two-dimensional (2D) vdW heterojunctions show great potential. Using first- principles calculations within the HSE06 functional, we propose...

Designing two Dimensional Dodecagonal Boron Nitride

CrystEngComm ◽  
2022 ◽  
Author(s):  
Hajime Suzuki ◽  
Itsuki Miyazato ◽  
Tanveer Hussain ◽  
Fatih Ersan ◽  
Satoshi Maeda ◽  
...  
Keyword(s):  
Boron Nitride ◽  
First Principles ◽  
Two Dimensional ◽  
First Principles Calculations

Two-dimensional dodecagonal boron nitride is designed via first principles calculations. Calculations unveil that the proposed two-dimensional dodecagonal boron nitride is energetically stable and less dense than what is observed with...

FIRST PRINCIPLES DENSITY FUNCTIONAL INVESTIGATION OF SUPPORTED TUNGSTEN CLUSTER (Wn; n = 1 TO 6) ON ANCHORED GRAPHITE (0001) SURFACE

2013 ◽  
Vol 02 (03n04) ◽  
pp. 1350015
Author(s):  
SONALI BARMAN ◽  
G. P. DAS ◽  
Y. KAWAZOE
Keyword(s):  
First Principles ◽  
Density Functional ◽  
Metal Clusters ◽  
Theoretical Study ◽  
First Principles Calculations ◽  
Novel Technique ◽  
Defect Site ◽  
Positive Ions ◽  
Spin Polarized ◽  
Functional Investigation

Size-selected Wn clusters can be deposited firmly on a graphite (0001) surface using a novel technique, where the positive ions (of the same metal atom species) embedded on the graphite surface by ion implantation, act as anchors. The size selected metal clusters can then soft land on this anchored surface m [Hayakawa et al., 2009]. We have carried out a systematic theoretical study of the adsorption of Wn (n = 1-6) clusters on anchored graphite (0001) surface, using state-of-art spin-polarized density functional approach. In our first-principles calculations, the graphite (0001) surface has been suitably modeled as a slab separated by large vacuum layers. Wn clusters bond on clean graphite (0001) surface with a rather weak Van-der-Waals interaction. However, on the anchored graphite (0001) surface, the Wn clusters get absorbed at the defect site with a much larger adsorption energy. We report here the results of our first-principles investigation of this supported Wn cluster system, along with their reactivity trend as a function of the cluster size (n).

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