Unexpected superhard phases of niobium triborides: first-principles calculations

RSC Advances ◽  
2016 ◽  
Vol 6 (54) ◽  
pp. 49214-49220 ◽  
Author(s):  
Xiaofeng Li ◽  
Junyi Du
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
High Pressures ◽  
Density Functional Theory Calculations ◽  
Search Method ◽  
First Principles Calculations ◽  
Functional Theory ◽  
Swarm Optimization ◽  
Structure Search

Using an unbiased structure search method based on particle-swarm optimization algorithms in combination with density functional theory calculations, we investigate the phase stability and electronic properties of NbB3 under high pressures.

Probing the electronic structures of Con (n = 1–5) clusters on γ-Al2O3 surfaces using first-principles calculations

2017 ◽  
Vol 19 (5) ◽  
pp. 3679-3687 ◽  
Author(s):  
Tao Yang ◽  
Masahiro Ehara
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Electronic Structures ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
First Principles Calculations ◽  
Functional Theory

Using density functional theory calculations, we discussed the geometric and electronic structures and nucleation of small Co clusters on γ-Al2O3(100) and γ-Al2O3(110) surfaces.

First-principles calculations of the electronic structure of C20, electric field, and monomer interaction effects

2013 ◽  
Vol 91 (1) ◽  
pp. 81-84
Author(s):  
Aqeel Mohsin Ali
Keyword(s):  
Density Functional Theory ◽  
Electric Field ◽  
First Principles ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
First Principles Calculations ◽  
Functional Theory ◽  
Relative Stabilities ◽  
The Density Functional Theory ◽  
Field Dependent

The density functional theory calculations are applied for C20 cage fullerenes. Furan, pyrole, and phenylvinyle monomers are made to interact with a C20 cage at the same C position. An electric field was applied with varying strength. Computations were carried out for all cases at the B3LYP/6-31G* level. The structure, energetic, and relative stabilities of the compounds were compared with each other and analyzed. In addition, the electric field dependent and independent electronic transition spectra of the proposed stable neutral C20 cage are investigated.

scholarly journals Boron-phil and boron-phob structure units in novel borides Ni3Zn2B and Ni2ZnB: experiment and first principles calculations

2018 ◽  
Vol 47 (10) ◽  
pp. 3303-3320 ◽  
Author(s):  
F. Failamani ◽  
R. Podloucky ◽  
J. Bursik ◽  
G. Rogl ◽  
H. Michor ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Crystal Structures ◽  
First Principles ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
First Principles Calculations ◽  
Functional Theory

The crystal structures of two novel borides τ5-Ni3Zn2B and τ6-Ni2ZnB, were determined. For these newly found phases as well as for τ3-Ni21Zn2B20 and τ4-Ni3ZnB2 density functional theory calculations (DFT-VASP) were performed.

scholarly journals High pressure structural behaviour of 5,5′-bitetrazole-1,1′-diolate based energetic materials: a comparative study from first principles calculations

RSC Advances ◽  
2020 ◽  
Vol 10 (42) ◽  
pp. 24867-24876
Author(s):  
B. Moses Abraham
Keyword(s):  
Density Functional Theory ◽  
High Pressure ◽  
First Principles ◽  
Energetic Materials ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Vibrational Properties ◽  
First Principles Calculations ◽  
Structural Behaviour ◽  
Functional Theory

We report the high pressure structural and vibrational properties of 5,5′-bitetrazole-1,1′-diolate based energetic ionic salts via dispersion-corrected density functional theory calculations.

Vibrational properties of Ti3C2and Ti3C2T2(T = O, F, OH) monosheets by first-principles calculations: a comparative study

2015 ◽  
Vol 17 (15) ◽  
pp. 9997-10003 ◽  
Author(s):  
Tao Hu ◽  
Jiemin Wang ◽  
Hui Zhang ◽  
Zhaojin Li ◽  
Minmin Hu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Comparative Study ◽  
First Principles ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Vibrational Properties ◽  
First Principles Calculations ◽  
Functional Theory

Structural and vibrational properties of emerging Ti3C2and T-terminated Ti3C2T2(T = O, F, OH) monosheets are studied by density functional theory calculations.

First-principles calculations of oxygen octahedral distortions in LaAlO3/SrTiO3(001) superlattices

2020 ◽  
Vol 22 (10) ◽  
pp. 5826-5831
Author(s):  
L. Wang ◽  
W. Pan ◽  
D. Han ◽  
W. X. Hu ◽  
D. Y. Sun
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
First Principles Calculations ◽  
Functional Theory

Multiple types of oxygen octahedral distortions are found in LAO/STO(001) superlattices by using density functional theory calculations.

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.

scholarly journals Anomalous doping effect in black phosphorene using first-principles calculations

2015 ◽  
Vol 17 (25) ◽  
pp. 16351-16358 ◽  
Author(s):  
Weiyang Yu ◽  
Zhili Zhu ◽  
Chun-Yao Niu ◽  
Chong Li ◽  
Jun-Hyung Cho ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Electronic Structures ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Doping Effect ◽  
First Principles Calculations ◽  
Functional Theory ◽  
Group Iii ◽  
Black Phosphorene

Using first-principles density functional theory calculations, we investigate the geometries, electronic structures, and thermodynamic stabilities of substitutionally doped phosphorene sheets with group III, IV, V, and VI elements.

scholarly journals Adsorption and dissociation of H2O monomer on ceria(111): Density functional theory calculations

2020 ◽  
Vol 34 (24) ◽  
pp. 2050254 ◽  
Author(s):  
Shuangxi Wang ◽  
Ping Zhang
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Adsorption Properties ◽  
First Principles Calculations ◽  
Functional Theory ◽  
Dynamics Simulations ◽  
Adsorption And Dissociation ◽  
Reduced Surface

The adsorption properties of isolated H2O molecule on stoichiometric and reduced ceria(111) surfaces are theoretically investigated by first-principles calculations and molecular dynamics simulations. We find that the most stable adsorption configurations form two hydrogen bonds between the adsorbate and substrate. The water molecule is very inert on the stoichiometric surface unless up to a high temperature of 600 K. For the reduced surface, we find that the oxygen vacancy enhances the interaction. Moreover, simulations at low temperature of 100 K confirm that it is facilitated for water to dissociate into H and OH species.

Understanding of transition metal (Ru, W) doping into Nb for improved thermodynamic stability and hydrogen permeability: density functional theory calculations

2019 ◽  
Vol 21 (32) ◽  
pp. 17538-17545 ◽  
Author(s):  
Yang Wu ◽  
Zhongmin Wang ◽  
Peng-Fei Liu ◽  
Tao Bo ◽  
Chongyan Hao ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
Hydrogen Diffusion ◽  
Hydrogen Permeability ◽  
Good Control ◽  
Density Functional Theory Calculations ◽  
First Principles Calculations ◽  
Functional Theory ◽  
W Doping

First principles calculations show that alloying and temperature could affect the solubility and diffusivity of hydrogen in Nb. Also, TM doping could greatly improve the hydrogen diffusion performance with good control of hydrogen embrittlement.

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