scholarly journals Interface Characterization of Current-Perpendicular-to-Plane Spin Valves Based on Spin Gapless Semiconductor Mn2CoAl

2018 ◽  
Vol 8 (8) ◽  
pp. 1348 ◽  
Author(s):  
Ming-Sheng Wei ◽  
Zhou Cui ◽  
Xin Ruan ◽  
Qi-Wen Zhou ◽  
Xiao-Yi Fu ◽  
...  
Keyword(s):  
Spin Polarization ◽  
Density Functional ◽  
Spin Valves ◽  
First Principles Calculations ◽  
Functional Theory ◽  
Spin Channel ◽  
Current Perpendicular To Plane ◽  
Spintronics Device ◽  
Majority Spin

Employing the first-principles calculations within density functional theory (DFT) combined with the nonequilibrium Green’s function, we investigated the interfacial electronic, magnetic, and spin transport properties of Mn2CoAl/Ag/Mn2CoAl current-perpendicular-to-plane spin valves (CPP-SV). Due to the interface rehybridization, the magnetic moment of the interface atom gets enhanced. Further analysis on electronic structures reveals that owing to the interface states, the interface spin polarization is decreased. The largest interface spin polarization (ISP) of 78% belongs to the MnCoT-terminated interface, and the ISP of the MnMnT1-terminated interface is also as high as 45%. The transmission curves of Mn2CoAl/Ag/Mn2CoAl reveal that the transmission coefficient at the Fermi level in the majority spin channel is much higher than that in the minority spin channel. Furthermore, the calculated magnetoresistance (MR) ratio of the MnCoT-terminated interface reaches up to 2886%, while that of the MnMnT1-terminated interface is only 330%. Therefore, Mn2CoAl/Ag/Mn2CoAl CPP-SV with an MnCo-terminated interface structure has a better application in a spintronics device.

Density functional theory calculations of NO molecule adsorption on monolayer MoS2 doped by Fe atom

2015 ◽  
Vol 29 (27) ◽  
pp. 1550160 ◽  
Author(s):  
Yanhua Wang ◽  
Xiaoyu Shang ◽  
Xiaowei Wang ◽  
Jianying Tong ◽  
Jingcheng Xu
Keyword(s):  
Density Functional Theory ◽  
Spin Polarization ◽  
First Principles ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
First Principles Calculations ◽  
Monolayer Mos2 ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
No Absorption

Functionalization of [Formula: see text] monolayer doped by the transition-metal Fe adatom [Formula: see text]–[Formula: see text] and NO absorption on [Formula: see text]–[Formula: see text] has been investigated computationally using first-principles calculations based on the density functional theory. We found that the system of [Formula: see text]–[Formula: see text] remains a semiconductor, with spin polarization at the Fermi level. However, for the system with absorption of NO molecule on the surface of [Formula: see text]–[Formula: see text] monolayer, its spin polarization is turned over at the Femi level, which provides a promising material for spintronic sensors.

Spin polarization properties at the spinterface of thiophene/Fe(100): First principles calculations

2017 ◽  
Vol 31 (11) ◽  
pp. 1750072
Author(s):  
L. L. Cai ◽  
Y. L. Tian ◽  
X. B. Yuan ◽  
G. C. Hu ◽  
J. F. Ren
Keyword(s):  
Spin Polarization ◽  
First Principles ◽  
Density Functional ◽  
The Other ◽  
Spin States ◽  
First Principles Calculations ◽  
Functional Theory ◽  
Density Distributions ◽  
Spin Inversion ◽  
Thiophene Molecule

Based on density functional theory (DFT), the spin polarization properties of a thiophene molecule which is adsorbed at Fe (100) surface are discussed. A variety of horizontal and vertical adsorption configurations as well as their influences on the spin density distributions are studied in detail. The spin polarization comes from the [Formula: see text]-[Formula: see text] orbital coupling between the thiophene molecule and the electrode, which leads to the molecules’ energy level shifting and the density of states (DOS) broadening, so the two spin states near the Fermi level are exchange split. It is also found that the interfacial spin polarization is different under different contact configurations, and the biggest one will be obtained when the S atom is directly placed above the Fe atom at the horizontal direction. On the other hand, interface spin inversion can be obtained by adjusting the adsorption position, which will be helpful to build spin sensors.

scholarly journals First-Principles Calculations of Hybrid Inorganic-Organic Interfaces: From State-of-the-Art to Best Practice

2021 ◽  
Author(s):  
Oliver Hofmann ◽  
Egbert Zojer ◽  
Lukas Hörmann ◽  
Andreas Jeindl ◽  
Reinhard Maurer
Keyword(s):  
First Principles ◽  
Density Functional ◽  
Best Practice ◽  
State Of The Art ◽  
First Principles Calculations ◽  
Functional Theory ◽  
Inorganic P ◽  
Organic Hybrid ◽  
Organic Interfaces

The computational characterization of inorganic-organic hybrid interfaces is arguably one of the technically most challenging applications of density functional theory. Due to the fundamentally different electronic properties of the inorganic...

Thermodynamic Stability of Hexagonal and Rhombohedral Bn at Cvd Conditions from Van der Waals Corrected First Principles Calculations

2019 ◽  
Author(s):  
Henrik Pedersen ◽  
Björn Alling ◽  
Hans Högberg ◽  
Annop Ektarawong
Keyword(s):  
Thin Films ◽  
Thermodynamic Stability ◽  
First Principles ◽  
Thermal Equilibrium ◽  
Density Functional ◽  
Van Der Waals ◽  
Chemical Vapor ◽  
First Principles Calculations ◽  
Functional Theory ◽  
The Stability

Thin films of boron nitride (BN), particularly the sp<sup>2</sup>-hybridized polytypes hexagonal BN (h-BN) and rhombohedral BN (r-BN) are interesting for several electronic applications given band gaps in the UV. They are typically deposited close to thermal equilibrium by chemical vapor deposition (CVD) at temperatures and pressures in the regions 1400-1800 K and 1000-10000 Pa, respectively. In this letter, we use van der Waals corrected density functional theory and thermodynamic stability calculations to determine the stability of r-BN and compare it to that of h-BN as well as to cubic BN and wurtzitic BN. We find that r-BN is the stable sp<sup>2</sup>-hybridized phase at CVD conditions, while h-BN is metastable. Thus, our calculations suggest that thin films of h-BN must be deposited far from thermal equilibrium.

scholarly journals Hydrogenation and oxidation enhances the thermoelectric performance of Si2BN monolayer

2021 ◽  
Author(s):  
H. R. Mahida ◽  
Deobrat Singh ◽  
Yogesh Sonvane ◽  
Sanjeev K. Gupta ◽  
P. B. Thakor ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Charge Transport ◽  
Transport Properties ◽  
First Principles ◽  
Density Functional ◽  
Thermoelectric Performance ◽  
First Principles Calculations ◽  
Functional Theory

In the present study, we have investigated the structural, electronic, and charge transport properties of pristine, hydrogenated, and oxidized Si2BN monolayers via first-principles calculations based on density functional theory (DFT).

scholarly journals Structural and computational investigation of an imine-based propeller-shaped macrocyclic cage

2021 ◽  
Vol 3 (2) ◽  
Author(s):  
Sriram Srinivasa Raghvan ◽  
Suresh Madhu ◽  
Velmurugan Devadasan ◽  
Gunasekaran Krishnasamy
Keyword(s):  
Band Gap ◽  
Density Functional ◽  
Strain Tensor ◽  
Strong Interactions ◽  
Soft Condensed Matter ◽  
Functional Theory ◽  
Self Assembling ◽  
Phenyl Rings ◽  
Crystal Volume

AbstractIn this study, we present the synthesis, spectroscopic and structural characterization of self-assembling gem-dimethyl imine based molecular cage (IMC). Self-assembling macrocycles and cages have well-defined cavities and have extensive functionalities ranging from energy storage, liquid crystals, and catalysts to water splitting photo absorber. IMC has large voids i.e., 25% of the total crystal volume thus could accommodate wide substrates. The synthesized imine-based molecular cages are stabilized by coaxial π bonded networks and long-range periodic van der Waal and non-bonded contacts as observed from the crystal structure. IMC also has typical properties of soft condensed matter materials, hence theoretical prediction of stress and strain tensor along with thermophysical properties were computed on crystal system and were found to be stable. Molecular dynamics revealed IMC is stabilized by, strong interactions between the interstitial phenyl rings. Density functional theory (DFT) based physicochemical properties were evaluated and has band gap of around 2.38ev (520 nm) similar to various photocatalytic band gap materials.

scholarly journals Metal-Rich Metallaboranes: Synthesis, Structures and Bonding of Bi- and Trimetallic Open-Faced Cobaltaboranes

Inorganics ◽  
2021 ◽  
Vol 9 (4) ◽  
pp. 28
Author(s):  
Kriti Pathak ◽  
Chandan Nandi ◽  
Jean-François Halet ◽  
Sundargopal Ghosh
Keyword(s):  
Electronic Structures ◽  
Density Functional ◽  
Room Temperature ◽  
Electron Pair ◽  
X Ray Diffraction ◽  
Functional Theory ◽  
X Ray ◽  
Cluster 2 ◽  
Cobalt Center

Synthesis, isolation, and structural characterization of unique metal rich diamagnetic cobaltaborane clusters are reported. They were obtained from reactions of monoborane as well as modified borohydride reagents with cobalt sources. For example, the reaction of [Cp*CoCl]2 with [LiBH4·THF] and subsequent photolysis with excess [BH3·THF] (THF = tetrahydrofuran) at room temperature afforded the 11-vertex tricobaltaborane nido-[(Cp*Co)3B8H10] (1, Cp* = η5-C5Me5). The reaction of Li[BH2S3] with the dicobaltaoctaborane(12) [(Cp*Co)2B6H10] yielded the 10-vertex nido-2,4-[(Cp*Co)2B8H12] cluster (2), extending the library of dicobaltadecaborane(14) analogues. Although cluster 1 adopts a classical 11-vertex-nido-geometry with one cobalt center and four boron atoms forming the open pentagonal face, it disobeys the Polyhedral Skeletal Electron Pair Theory (PSEPT). Compound 2 adopts a perfectly symmetrical 10-vertex-nido framework with a plane of symmetry bisecting the basal boron plane resulting in two {CoB3} units bridged at the base by two boron atoms and possesses the expected electron count. Both compounds were characterized in solution by multinuclear NMR and IR spectroscopies and by mass spectrometry. Single-crystal X-ray diffraction analyses confirmed the structures of the compounds. Additionally, density functional theory (DFT) calculations were performed in order to study and interpret the nature of bonding and electronic structures of these complexes.

scholarly journals Synthesis and Characterization of the Germathioacid Chloride Coordinated by an N-Heterocyclic Carbene §

Inorganics ◽  
2018 ◽  
Vol 6 (3) ◽  
pp. 76 ◽  
Author(s):  
Yasunobu Egawa ◽  
Chihiro Fukumoto ◽  
Koichiro Mikami ◽  
Nobuhiro Takeda ◽  
Masafumi Unno
Keyword(s):  
Carboxylic Acid ◽  
Density Functional ◽  
Dft Calculation ◽  
Acid Chlorides ◽  
Carboxylic Acid Chloride ◽  
Functional Theory ◽  
Nitrogen Ligands ◽  
Bond Property ◽  
Nitrogen Bonds

Carboxylic acid chlorides are useful substrates in organic chemistry. Many germanium analogues of carboxylic acid chloride have been synthesized so far. Nevertheless, all of the reported germathioacid chlorides use bidentate nitrogen ligands and contain germanium-nitrogen bonds. Our group synthesized germathioacid chloride, Ge(S)Cl{C6H3-2,6-Tip2}(Im-i-Pr2Me2), using N-heterocyclic carbene (Im-i-Pr2Me2). As a result of density functional theory (DFT) calculation, it was found that electrons are localized on sulfur, and the germanium-sulfur bond is a single bond with a slight double bond property.

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