Phonon Deformation Potential Constants of Wurtzite ZnO: A First-Principles Study

Nonlinear Characteristics ◽

First Principles Study ◽

ABSTRACTWe performed first-principles calculations to obtain the phonon deformation potential (PDP) constants of wurtzite ZnO. The results are in good agreement with available experimental data except for a few PDP constants. We also found that the phonon frequencies of the A1 and B2 modes have relatively stronger nonlinear characteristics than the other modes.

First Principles Study of Metal/Bi2Te3Interfaces: Implications to Improve Contact Resistance

MRS Proceedings ◽

10.1557/proc-1166-n05-01 ◽

2009 ◽

Vol 1166 ◽

Cited By ~ 3

Author(s):

Ka Xiong ◽

Weichao Wang ◽

Husam N Alshareef ◽

Rahul P Gupta ◽

John B White ◽

...

Keyword(s):

Experimental Data ◽

Contact Resistance ◽

First Principles ◽

Ohmic Contacts ◽

Interface Formation ◽

Band Offsets ◽

Surface Termination ◽

First Principles Study ◽

Formation Energies

AbstractWe investigate the band offsets and stability for Ni/Bi2Te3and Co/Bi2Te3interfaces by first principles calculations. It is found that the surface termination strongly affects the band offsets. Ni and Co are found to form Ohmic contacts to Bi2Te3. The interface formation energies for Co/Bi2Te3interfaces are much lower than those of Ni/Bi2Te3interfaces. Our calculations are consistent with the experimental data.

Effect of Doping on the Thermoelectric Properties of Thallium Tellurides Using First Principles Calculations

Solid State Phenomena ◽

10.4028/www.scientific.net/ssp.172-174.985 ◽

2011 ◽

Vol 172-174 ◽

pp. 985-989 ◽

Cited By ~ 1

Author(s):

Philippe Jund ◽

Xiao Ma Tao ◽

Romain Viennois ◽

Jean Claude Tédenac

Keyword(s):

Experimental Data ◽

Thermoelectric Properties ◽

First Principles ◽

Density Functional ◽

Pure Compound ◽

Functional Theory ◽

Lattice Constants ◽

Thallium Tellurides ◽

We present a study of the electronic properties of Tl5Te3, BiTl9Te6and SbTl9Te6compounds by means of density functional theory based calculations. The optimized lattice constants of the compounds are in good agreement with the experimental data. The band gap of BiTl9Te6and SbTl9Te6compounds are found to be equal to 0.589 eV and 0.538 eV, respectively and are in agreement with the available experimental data. To compare the thermoelectric properties of the different compounds we calculate their thermopower using Mott’s law and show, as expected experimentally, that the substituted tellurides have much better thermoelectric properties compared to the pure compound.

Theoretical calculations of stability, mechanical and thermodynamic properties of IVA group Willemite-II nitrides

Journal of Theoretical and Computational Chemistry ◽

10.1142/s0219633615500248 ◽

2015 ◽

Vol 14 (04) ◽

pp. 1550024 ◽

Cited By ~ 3

Author(s):

Ying-Chun Ding ◽

Min Chen ◽

Wen-Juan Wu

Keyword(s):

Experimental Data ◽

Thermodynamic Properties ◽

First Principles ◽

Density Functional ◽

Theoretical Calculations ◽

Mechanical Anisotropy ◽

Functional Theory ◽

The Density Functional Theory ◽

The structural stability and mechanical and thermodynamic properties of WII- A 3 N 4 ( A=C , Si , Ge and Sn ) are calculated by first-principles calculations based on the density functional theory. The calculated lattice parameters and elastic constants of WII- A 3 N 4 ( A=C , Si , Ge and Sn ) are in good agreement with the experimental data and previously calculated values. WII- A 3 N 4 ( A=C , Si , Ge and Sn ) compounds are also found to be thermodynamically and mechanically stable. The results suggest that hardness of WII- C 3 N 4 is the hardest of these C 3 N 4 polymorphs. The hardness of WII- Sn 3 N 4 is the smallest among WII- A 3 N 4 ( A=C , Si , Ge and Sn ). Furthermore, the mechanical anisotropy, Debye temperature, the minimum thermal conductivity and thermodynamic properties of WII- A 3 N 4 ( A=C , Si , Ge and Sn ) compounds can be investigated.

Clustering feature of metal atoms in pentacene molecular solids: first-principles study

Japanese Journal of Applied Physics ◽

10.35848/1347-4065/ac41e2 ◽

2021 ◽

Author(s):

Shunta Watanabe ◽

Yoko Tomita ◽

Kohei Kawabata ◽

Takashi NAKAYAMA

Keyword(s):

Metal Atom ◽

First Principles ◽

The Other ◽

Molecular Devices ◽

Molecular Solids ◽

First Principles Study ◽

Metal Atoms ◽

Other Hand ◽

Impurity Metal

Abstract Metal-atom contamination often induces the degradation of organic molecular devices. In this work, we studied clustering feature of Au and Al impurity metal atoms in pentacene solids by the first-principles calculations. We found that Au atoms prefer to produce clusters in a molecule-edge space due to the strong bonding among Au atoms, and such clusters can increase their sizes by producing molecule vacancies. On the other hand, Al atom prefers to locate separately around the center of pentacene molecules due to the strong bonding between Al atom and surrounding molecules, which produces the scattering distribution of Al atoms in pentacene solids.

Solubility of Hydrogen and Vacancy Concentration in Nickel from First Principles Calculations

MRS Advances ◽

10.1557/adv.2016.13 ◽

2016 ◽

Vol 1 (24) ◽

pp. 1785-1790 ◽

Cited By ~ 2

Author(s):

Arnaud Metsue ◽

Abdelali Oudriss ◽

Xavier Feaugas

Keyword(s):

Experimental Data ◽

Melting Point ◽

Single Crystals ◽

First Principles ◽

Thermal Equilibrium ◽

Vacancy Concentration ◽

Solution Enthalpy ◽

Enthalpy And Entropy ◽

ABSTRACTThe hydrogen solubility and the vacancy concentration in Ni single crystals at thermal equilibrium with a H2 gas have been determined from a combination of first principles calculations and statistical mechanics up to the melting point. We show that the H solubility increases and the vacancy formation is promoted at high PH2. The apparent solution enthalpy and entropy are extracted from the fit of the solubility with the Sieverts’s law. We show that our results are in good agreement with previous experimental data at PH2=1 bar. The vacancy concentration increases with PH2 whatever the temperature but the effect of H is more significant at low temperature. However, the vacancy concentration and the H solubility in single crystals remain small and a comparison with the experimental data on polycrystals indicates that the grain boundaries may play the most important source of superabundant vacancies and preferential sites for H incorporation.

First Principles Study of Cerium Monochalcogenides

Advances in Condensed Matter Physics ◽

10.1155/2014/780245 ◽

2014 ◽

Vol 2014 ◽

pp. 1-8

Author(s):

Recep Eryiğit

Keyword(s):

Experimental Data ◽

Plane Wave ◽

Theoretical Investigation ◽

First Principles ◽

Magnetic Moments ◽

Generalized Gradient ◽

Generalized Gradient Approximation ◽

First Principles Study ◽

Dynamical Properties ◽

A theoretical investigation of structural, magnetic, electronic, and lattice dynamical properties of cerium monochalcogenides using the generalized gradient approximation (GGA) +Uwithin ultrasoft pseudopotentials and a plane-wave basis is presented. All the calculated quantities, except the local magnetic moments, are found to be in good agreement with the experimental data. The lattice dynamical results indicate a strong chalcogenide dependence for the anomalous features of the phonon dispersions.

Surface properties of rare-earth metals and the effects of their substitutional doping on work function of the W(110) surface

The European Physical Journal Applied Physics ◽

10.1051/epjap/2019190108 ◽

2019 ◽

Vol 87 (1) ◽

pp. 11301

Author(s):

Jian Wang ◽

Zhijun He ◽

Jin Nie ◽

Xiaoxiao Sun ◽

Yu Han ◽

...

Keyword(s):

Experimental Data ◽

Rare Earth ◽

Surface Energy ◽

Work Function ◽

First Principles ◽

Rare Earth Metals ◽

Thermionic Emission ◽

Substitutional Doping ◽

The surface energy and work function of rare-earth metals (from La to Lu) are studied by the first principles calculations. The obtained values are in good agreement with available experimental data. Motivated by enhanced thermionic emission performance resulting from low work function, we substitutionally doped the rare-earth atoms on W(110) surface to improve the work function. The results show that rare-earth atoms doping can significantly reduce the work function of the W(110) surface, and Eu, Pr and Nd are the three best candidates for work function reduction.

First-principles study on structural, electronic and optical properties of perovskite solid solutions KB1−xMgxI3 (B = Ge, Sn) toward water splitting photocatalysis

RSC Advances ◽

10.1039/d1ra04534b ◽

2021 ◽

Vol 11 (42) ◽

pp. 26432-26443

Author(s):

Chol-Hyok Ri ◽

Yun-Sim Kim ◽

Un-Gi Jong ◽

Yun-Hyok Kye ◽

Se-Hun Ryang ◽

...

Keyword(s):

Optical Properties ◽

Water Splitting ◽

Potassium Iodide ◽

Solid Solutions ◽

First Principles ◽

Lead Free ◽

Electronic And Optical Properties ◽

First Principles Study

We propose lead-free potassium iodide perovskite solid solutions KBI3 with B-site mixing between Ge/Sn and Mg as potential candidates for photocatalysts based on systematic first-principles calculations.

Mechanisms of bismuth-activated near-infrared photoluminescence - a first-principles study on the MXCl3 series

Physical Chemistry Chemical Physics ◽

10.1039/d1cp01632f ◽

2021 ◽

Author(s):

Qiaoling Chen ◽

Weiguo Jing ◽

Yau-Yuen Yeung ◽

Min Yin ◽

Chang-Kui Duan

Keyword(s):

First Principles ◽

Valence State ◽

Near Infrared ◽

Site Occupancy ◽

First Principles Study

Bismuth dopants have attracted intensive studies experimentally for their extremely broad nearinfrared luminescence. Here we performed first-principles calculations to investigate the site occupancy and valence state by taking the condition...

APPLICATION OF A NEW HAMILTONIAN OF INTERACTION TO THREE-DIMENSIONAL STRUCTURES

International Journal of Modern Physics B ◽

10.1142/s0217979204024707 ◽

2004 ◽

Vol 18 (09) ◽

pp. 1351-1368

Author(s):

ANDREI DOLOCAN ◽

VOICU OCTAVIAN DOLOCAN ◽

VOICU DOLOCAN

Keyword(s):

Experimental Data ◽

Cohesive Energy ◽

Noble Gases ◽

Three Dimensional ◽

The Other ◽

Ionic Crystals ◽

Coupling Constant ◽

Using a new Hamiltonian of interaction we have calculated the cohesive energy in three-dimensional structures. We have found the news dependences of this energy on the distance between the atoms. The obtained results are in a good agreement with experimental data in ionic, covalent and noble gases crystals. The coupling constant γ between the interacting field and the atoms is somewhat smaller than unity in ionic crystals and is some larger than unity in covalent and noble gases crystals. The formulae found by us are general and may be applied, also, to the other types of interactions, for example, gravitational interactions.