Modelling of high-temperature order–disorder phase transitions of non-stoichiometric Mo2C and Ti2C from first principles

2021 ◽  
Vol 23 (39) ◽  
pp. 22305-22312
Author(s):  
Ignacio Borge-Durán ◽  
Denial Aias ◽  
Ilya Grinberg
Keyword(s):  
Density Functional Theory ◽  
Phase Transitions ◽  
High Temperature ◽  
Dft Calculations ◽  
First Principles ◽  
Density Functional ◽  
Functional Theory ◽  
Carbon Vacancy

We constructed a simple atomistic potential capable of accurately reproducing the energetics of the carbon vacancy arrangements in cubic Mo2C and Ti2C obtained from density functional theory (DFT) calculations.

Prediction of Beryllium Clusters from First Principles: Be17 as a Promising New Material for Water Splitting

2021 ◽  
Author(s):  
Behnaz Abyaz ◽  
Zabiollah Mahdavifar ◽  
Georg Schreckenbach ◽  
Yang Gao
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Water Splitting ◽  
First Principles ◽  
Density Functional ◽  
Global Minimum ◽  
Functional Theory ◽  
New Material ◽  
Universal Structure

Evolutionary searches using the USPEX method (Universal Structure Predictor: Evolutionary Xtallography) combined with density functional theory (DFT) calculations were performed to obtain the global minimum structures of beryllium (Ben, n=3-25)...

Low-dimensional HfS2 as SO2 adsorbent and gas sensor: Effect of water and sulfur vacancies

2021 ◽  
Author(s):  
Amina Bouheddadj ◽  
Tarik Ouahrani ◽  
Gbèdodé Wilfried KANNHOUNON ◽  
Boufatah Reda ◽  
Sumeya Bedrane ◽  
...  
Keyword(s):  
Climate Change ◽  
Density Functional Theory ◽  
Dft Calculations ◽  
Gas Sensor ◽  
First Principles ◽  
Density Functional ◽  
Two Dimensional ◽  
Functional Theory ◽  
Sensor Effect ◽  
Low Dimensional

First-principles based on density functional theory (DFT) calculations were performed to investigate the interaction of two-dimensional (2D) HfS2 with SO2, a harmful gas with implications for climate change. In particular,...

A first principles study of H2S adsorption and decomposition on a Ge(100) surface

RSC Advances ◽  
2015 ◽  
Vol 5 (5) ◽  
pp. 3825-3832 ◽  
Author(s):  
Tsung-Fan Teng ◽  
Santhanamoorthi Nachimuthu ◽  
Wei-Hsiu Hung ◽  
Jyh-Chiang Jiang
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
First Principles ◽  
Density Functional ◽  
Reaction Paths ◽  
Functional Theory ◽  
First Principles Study ◽  
H2s Adsorption

We employed density functional theory (DFT) calculations to examine the adsorption configurations and possible reaction paths for H2S on a Ge(100) surface.

Band-gap tuning of graphene by Be doping and Be, B co-doping: a DFT study

RSC Advances ◽  
2015 ◽  
Vol 5 (69) ◽  
pp. 55762-55773 ◽  
Author(s):  
Saif Ullah ◽  
Akhtar Hussain ◽  
WaqarAdil Syed ◽  
Muhammad Adnan Saqlain ◽  
Idrees Ahmad ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
First Principles ◽  
Density Functional ◽  
Functional Theory ◽  
Co Doping ◽  
Structural And Electronic Properties ◽  
Doped Graphene ◽  
Band Gap Tuning ◽  
Co Doped

First-principles density functional theory (DFT) calculations were carried out to investigate the structural and electronic properties of beryllium (Be) doped and, Be with boron (B) co-doped graphene systems.

Structure-activity relationships in the production of olefins from alcohols and ethers: a first-principles theoretical study

2015 ◽  
Vol 5 (9) ◽  
pp. 4547-4555 ◽  
Author(s):  
Pavlo Kostetskyy ◽  
Giannis Mpourmpakis
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Lewis Acid ◽  
First Principles ◽  
Density Functional ◽  
Theoretical Study ◽  
Functional Theory ◽  
Structure Activity Relationships ◽  
Structure Activity

Olefin formation pathways on Lewis acid (LA) sites of Al2O3, Ga2O3 and In2O3 and gallium- and indium-doped alumina were investigated using Density Functional Theory (DFT) calculations.

Lowest Energy Structures and Electronic Properties of Small Molybdenum Clusters

2005 ◽  
Vol 494 ◽  
pp. 79-82 ◽  
Author(s):  
V. Koteski ◽  
Bozidar Cekić ◽  
N. Novaković ◽  
J. Belošević-Čavor
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Electronic Properties ◽  
First Principles ◽  
Cluster Size ◽  
Density Functional ◽  
Theoretical Data ◽  
Binding Energies ◽  
Functional Theory ◽  
Average Bond

The structural and geometric properties of small Mo clusters are studied by means of first principles density functional theory (DFT) calculations with planewaves and pseudopotentials. The lowest energy structures of Mon (n=2-6) clusters are determined. The evolution of electronic properties with increasing cluster size is discussed. The geometric structure, average bond lengths, and binding energies of the lowest energy isomers are reported and the results are compared with the available experimental and theoretical data.

scholarly journals Bi vacancy formation in BiFeO3 epitaxial thin films under compressive (001)-strain from first principles

2019 ◽  
Vol 7 (16) ◽  
pp. 4870-4878
Author(s):  
Lu Xia ◽  
Thomas Tybell ◽  
Sverre M. Selbach
Keyword(s):  
Thin Films ◽  
Density Functional Theory ◽  
Dft Calculations ◽  
First Principles ◽  
Density Functional ◽  
Vacancy Formation ◽  
Epitaxial Thin Films ◽  
Functional Theory

Bi vacancy formation upon epitaxial (001)-strain in BiFeO3 was investigated by Density Functional Theory (DFT) calculations.

Influence of Niobium Addition in Iridium on High Temperature Plasticity

2015 ◽  
Vol 733 ◽  
pp. 267-269
Author(s):  
Rong Chen ◽  
An Ru Wu
Keyword(s):  
Density Functional Theory ◽  
High Temperature ◽  
First Principles ◽  
Density Functional ◽  
Functional Theory ◽  
Formation Enthalpies ◽  
Cohesive Energies ◽  
Nb Alloying ◽  
Alloying Effects ◽  
Nb Addition

Discussed the characteristics of iridium generally, illustrated the importance of exploring and studied the plasticity about iridium. We analyzed high temperature plasticity about Nb alloying effects based on first-principles density functional theory. Calculated cohesive energies and formation enthalpies of IrXNb32-X in different amounts of Nb, then calculated and analyzed elastic constants of IrXNb32-X, and finally summarized the influence of Nb addition in Ir on high temperature plasticity.

Monolayer Janus Te2Se-based gas sensor to detect SO2 and NOx: a first-principles study

2021 ◽  
Author(s):  
Bao Zhu ◽  
Kai Zheng ◽  
Xianping Chen ◽  
Jian Qiu ◽  
Haojie Guo ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Gas Sensor ◽  
First Principles ◽  
Density Functional ◽  
Functional Theory ◽  
First Principles Study ◽  
Gas Molecules

In this study, the adsorption of gas molecules, such as O2, NH3, CO, CO2, H2O, NOx (x = 1, 2) and SO2, on Janus Te2Se monolayer has been investigated by means of density functional theory (DFT) calculations.

First-principles study of the cubic CaHfO3 (001) surface

2016 ◽  
Vol 30 (24) ◽  
pp. 1650168 ◽  
Author(s):  
Kun Yang ◽  
Yanqing He ◽  
Li Yao ◽  
Yi Cheng ◽  
Guiqiu Wang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
First Principles ◽  
Electronic Structures ◽  
Lower Energy ◽  
Density Functional ◽  
Functional Theory ◽  
First Principles Study

The geometric and electronic structures of the cubic CaHfO3 (001) surfaces have been studied using first-principles density functional theory (DFT) calculations. Two different terminations, CaO- and HfO2-terminated surfaces, were investigated. It has been found that Ca atom has the largest relaxation for both kinds of terminations, and the surface rumpling of the CaO termination is far more prominent than that of the HfO2-terminated surface. Both the bandgaps of the CaO- and HfO2-terminated surfaces were calculated to be smaller than that of the CaHfO3 bulk. It was also shown that the CaO-terminated surface has a lower energy than the HfO2-terminated surface.

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