High spin polarization in formamidinium transition metal iodides: first principles prediction of novel half-metals and spin gapless semiconductors

2019 ◽  
Vol 21 (29) ◽  
pp. 16213-16222 ◽  
Author(s):  
Hai-Ming Huang ◽  
Ming-Lei Cao ◽  
Zhen-Yi Jiang ◽  
Yong-Chen Xiong ◽  
Xiong Zhang ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Transition Metal ◽  
Spin Polarization ◽  
First Principles ◽  
Inorganic Hybrid ◽  
Half Metals ◽  
Hybrid Perovskite ◽  
High Spin Polarization ◽  
Perovskite Type ◽  
Spin Gapless Semiconductors

The electronic structure shows that FAVI3 is a novel organic–inorganic hybrid perovskite-type spin gapless semiconductor.

The electronic structure of organic–inorganic hybrid perovskite solar cell: A first-principles analysis

2016 ◽  
Vol 117 ◽  
pp. 573-578 ◽  
Author(s):  
Yu-Yun Pan ◽  
Yen-Hsun Su ◽  
Chuang-Han Hsu ◽  
Li-Wen Huang ◽  
Chao-Cheng Kaun
Keyword(s):  
Electronic Structure ◽  
Solar Cell ◽  
First Principles ◽  
Perovskite Solar Cell ◽  
Inorganic Hybrid ◽  
Hybrid Perovskite

Effects of strain on the half-metallicity and spin gapless feature of Ti2YSi (Y = Fe, Co) alloys

2018 ◽  
Vol 32 (14) ◽  
pp. 1850153
Author(s):  
Xiaoguang Fan ◽  
Jincheng Li ◽  
Yingjiu Jin
Keyword(s):  
Spin Polarization ◽  
First Principles ◽  
Lattice Parameters ◽  
The Other ◽  
First Principles Calculations ◽  
Half Metallicity ◽  
Lattice Constants ◽  
Half Metals ◽  
Co Alloys ◽  
Spin Gapless Semiconductors

Half-metals and spin gapless semiconductors (SGSs), which exhibit 100% spin polarization at the Fermi level, are considered important candidates for spintronics. Using first-principles calculations, we have investigated the effects of uniform strain and tetragonal distortion on the half-metallicity and spin gapless feature of inverse Heusler Ti2YSi (Y = Fe and Co) alloys. Results show that for uniform strains, the half-metallicity occurs in the ranges of lattice parameters from 5.938 Å to 6.535 Å for Ti2FeSi and from 5.924 Å to 6.840 Å for Ti2CoSi. Tetragonal distortions over the ranges of −2.0% to +2.5% and −2.6% to +4.1% could destroy the half-metallicity for Ti2FeSi and Ti2CoSi, respectively. On the other hand, Ti2CoSi is an SGS at lattice constants of 5.968–6.023 Å. An interesting finding is that Ti2CoSi reproduces the SGS character with increasing the lattice parameters to 6.784–6.840 Å. Small tetragonal distortions with ±0.2% will destroy the SGS character of Ti2CoSi.

Electronic structure modulation of NiS2 by transition metal doping for accelerating the hydrogen evolution reaction

2019 ◽  
Vol 7 (9) ◽  
pp. 4971-4976 ◽  
Author(s):  
Tongtong Wang ◽  
Xiaosong Guo ◽  
Jingyan Zhang ◽  
Wen Xiao ◽  
Pinxian Xi ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Catalytic Activity ◽  
Transition Metal ◽  
Hydrogen Evolution Reaction ◽  
Systematic Study ◽  
First Principles ◽  
Transition Metal Doping ◽  
First Principles Calculations ◽  
Structure Modulation ◽  
Metal Doped

We give a systematic study of the HER catalytic activity of transition metal doped NiS2 by first principles calculations and experiments.

scholarly journals Spin Polarization Properties of Pentagonal PdSe2 Induced by 3D Transition-Metal Doping: First-Principles Calculations

Materials ◽  
2018 ◽  
Vol 11 (11) ◽  
pp. 2339 ◽  
Author(s):  
Xiuwen Zhao ◽  
Bin Qiu ◽  
Guichao Hu ◽  
Weiwei Yue ◽  
Junfeng Ren ◽  
...  
Keyword(s):  
Transition Metal ◽  
Spin Polarization ◽  
First Principles ◽  
Magnetic Moments ◽  
First Principles Calculations ◽  
Density Distributions ◽  
Metal Atoms ◽  
Transition Metal Atoms ◽  
Theoretical Investigations ◽  
Densities Of States

The electronic structure and spin polarization properties of pentagonal structure PdSe2 doped with transition metal atoms are studied through first- principles calculations. The theoretical investigations show that the band gap of the PdSe2 monolayer decreases after introducing Cr, Mn, Fe and Co dopants. The projected densities of states show that p-d orbital couplings between the transition metal atoms and PdSe2 generate new spin nondegenerate states near the Fermi level which make the system spin polarized. The calculated magnetic moments, spin density distributions and charge transfer of the systems suggest that the spin polarization in Cr-doped PdSe2 will be the biggest. Our work shows that the properties of PdSe2 can be modified by doping transition metal atoms, which provides opportunity for the applications of PdSe2 in electronics and spintronics.

Tunable dielectric transitions in layered organic–inorganic hybrid perovskite-type compounds: [NH3(CH2)2Cl]2[CdCl4−4xBr4x] (x = 0, 1/4, 1)

2018 ◽  
Vol 47 (20) ◽  
pp. 7005-7012 ◽  
Author(s):  
Hai-Peng Chen ◽  
Ping-Ping Shi ◽  
Zhong-Xia Wang ◽  
Ji-Xing Gao ◽  
Wan-Ying Zhang ◽  
...  
Keyword(s):  
Environmentally Friendly ◽  
Inorganic Hybrid ◽  
Intelligent Materials ◽  
Hybrid Perovskite ◽  
Perovskite Type

Molecular bistable dielectric switches represent a class of highly desirable intelligent materials due to their sensitive switchable responses, simple and environmentally friendly processing, light weights, and mechanical flexibility.

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