Topological states modulation of Bi and Sb thin films by atomic adsorption

2015 ◽  
Vol 17 (5) ◽  
pp. 3577-3583 ◽  
Author(s):  
Dongchao Wang ◽  
Li Chen ◽  
Hongmei Liu ◽  
Xiaoli Wang ◽  
Guangliang Cui ◽  
...  
Keyword(s):  
Thin Films ◽  
First Principles ◽  
Surface States ◽  
First Principles Calculations ◽  
Atomic Adsorption ◽  
Topological States ◽  
Topological Surface

Based on first-principles calculations, we systematically investigated the topological surface states of Bi and Sb thin films of 1–5 bilayers in (111) orientation without and with H(F) adsorption, respectively.

scholarly journals Strain driven emergence of topological non-triviality in YPdBi thin films

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Vishal Bhardwaj ◽  
Anupam Bhattacharya ◽  
Shivangi Srivastava ◽  
Vladimir V. Khovaylo ◽  
Jhuma Sannigrahi ◽  
...  
Keyword(s):  
Thin Films ◽  
Heavy Fermion ◽  
Critical Role ◽  
Surface States ◽  
Strain Engineering ◽  
Emergent Properties ◽  
Spintronic Devices ◽  
Topological States ◽  
Topological Surface ◽  
Strained Films

AbstractHalf-Heusler compounds exhibit a remarkable variety of emergent properties such as heavy-fermion behaviour, unconventional superconductivity and magnetism. Several of these compounds have been predicted to host topologically non-trivial electronic structures. Remarkably, recent theoretical studies have indicated the possibility to induce non-trivial topological surface states in an otherwise trivial half-Heusler system by strain engineering. Here, using magneto-transport measurements and first principles DFT-based simulations, we demonstrate topological surface states on strained [110] oriented thin films of YPdBi grown on (100) MgO. These topological surface states arise in an otherwise trivial semi-metal purely driven by strain. Furthermore, we observe the onset of superconductivity in these strained films highlighting the possibility of engineering a topological superconducting state. Our results demonstrate the critical role played by strain in engineering novel topological states in thin film systems for developing next-generation spintronic devices.

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 2D weak anti-localization in thin films of the topological semimetal Pd$$_{3}$$Bi$$_{2}$$S$$_{2}$$

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Shama ◽  
R. K. Gopal ◽  
Goutam Sheet ◽  
Yogesh Singh
Keyword(s):  
Thin Films ◽  
Phonon Scattering ◽  
Surface States ◽  
Relaxation Mechanism ◽  
Transport Studies ◽  
Bulk Carriers ◽  
Topological Semimetal ◽  
Topological Surface ◽  
First Time ◽  
Electron Phonon Scattering

AbstractPd$$_{3}$$ 3 Bi$$_{2}$$ 2 S$$_{2}$$ 2 (PBS) is a recently proposed topological semimetal candidate. However, evidence for topological surface states have not yet been revealed in transport measurements due to the large mobility of bulk carriers. We report the growth and magneto-transport studies of PBS thin films where the mobility of the bulk carriers is reduced by two orders of magnitude, revealing for the first time, contributions from the 2-dimensional (2D) topological surface states in the observation of the 2D weak anti-localization (WAL) effect in magnetic field and angle dependent conductivity measurements. The magnetotransport data is analysed within the 2D Hikami-Larkin-Nagaoka (HLN) theory. The analysis suggests that multiple conduction channels contribute to the transport. It is also found that the temperature dependence of the dephasing length can’t be explained only by electron-electron scattering and that electron-phonon scattering also contributes to the phase relaxation mechanism in PBS films.

Magnetism and Half-Metallicity in (100) Surface of Inverse Heusler Mn2CoSb

2014 ◽  
Vol 1015 ◽  
pp. 377-380
Author(s):  
Tao Chen ◽  
Ying Chen ◽  
Yin Zhou ◽  
Hong Chen
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
First Principles ◽  
Heusler Alloy ◽  
Density Functional ◽  
Magnetic Moments ◽  
Surface States ◽  
First Principles Calculations ◽  
Half Metallicity ◽  
Functional Theory

Using the first-principles calculations within density functional theory (DFT), we investigated the electronic and magnetic properties of (100) surface of inverse Heusler alloy Mn2CoSb with five different terminations. Our work reveals that the surface Mn atom moves to vacuum while surface Co atom moves to slab. Moreover, duo to the reason that the surface atom lost half of the nearest atoms with respect to the bulk phase, resulting in the decrease of hybridization, the atom-resolved spin magnetic moments of surface atoms are enhanced. Further investigation on DOS and PDOS showed that half-metallicity was preserved only in SbSb-termination while was destroyed in MnCo-, MnSb-, MnMn-, and CoCo-termination due to the appearance of surface states.

Initial stages of the adsorption of Sc and ScN thin films on GaN(0001): First principles calculations

2013 ◽  
Vol 268 ◽  
pp. 16-21 ◽  
Author(s):  
J. Guerrero-Sánchez ◽  
Gregorio H. Cocoletzi ◽  
J.F. Rivas-Silva ◽  
Noboru Takeuchi
Keyword(s):  
Thin Films ◽  
First Principles ◽  
First Principles Calculations

The effect of sulfur on the electrical properties of S and N co-doped ZnO thin films: experiment and first-principles calculations

2015 ◽  
Vol 17 (26) ◽  
pp. 16705-16708 ◽  
Author(s):  
Wenzhe Niu ◽  
Hongbin Xu ◽  
Yanmin Guo ◽  
Yaguang Li ◽  
Zhizhen Ye ◽  
...  
Keyword(s):  
Thin Films ◽  
Electrical Properties ◽  
First Principles ◽  
Zno Thin Films ◽  
First Principles Calculations ◽  
Type Conductivity ◽  
Doped Zno ◽  
P Type ◽  
Co Doped

The S dopants in S–N co-doped ZnO contribute to easier doping and p-type conductivity, as concluded by experiment and calculations.

Large polarization and dielectric response in epitaxial SrZrO3 films

2016 ◽  
Vol 18 (11) ◽  
pp. 7680-7687 ◽  
Author(s):  
Hao Tian ◽  
Ai-Jie Mao ◽  
Hong Jian Zhao ◽  
Yingqi Cui ◽  
Hui Li ◽  
...  
Keyword(s):  
Thin Films ◽  
Dielectric Properties ◽  
First Principles ◽  
Dielectric Response ◽  
Misfit Strain ◽  
First Principles Calculations

First-principles calculations are performed to investigate the ferroelectric and dielectric properties of (001) epitaxial SrZrO3 thin films under misfit strain.

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