Journal ArticleDOI
The structural, mechanical and electronic properties of NbXSi (X=Fe, Co, Ni, Ru, Rh, Pd, Os, Ir and Pt) compounds from first-principles calculations
Reads0
Chats0
TLDR
In this article, the structural, mechanical and electronic properties of ternary equiatomic NbXSi (X = Fe, Co, Ni, Ru, Rh, Pd, Os, Ir and Pt) compounds are investigated.About:
This article is published in Materials Chemistry and Physics.The article was published on 2021-02-01. It has received 9 citations till now. The article focuses on the topics: Bulk modulus & Population.read more
Citations
More filters
Journal ArticleDOI
Prediction of some physical properties in new half Heusler alloy NbAgSi
TL;DR: In this article , a first principle investigation of structural, dynamical, mechanical, thermodynamic and electronic properties of NbAgSi alloy was performed using the density functional theory, and the results presented in the present manuscript open the possibility of the sample material as a promising candidate for spintronic applications.
Journal ArticleDOI
DFT study of structural, mechanical, thermodynamic, electronic, and thermoelectric properties of new <scp>PdTi</scp> <i>Z</i> ( <i>Z</i> = Ge and Pb) half Heusler compounds
TL;DR: In this article , a first principle investigation of structural, mechanical, thermodynamical, electronic, and thermoelectric properties of PdTiZ (Z = Ge and Pb) were carried out using the plane-wave pseudopotential (PP-PW) method.
Journal ArticleDOI
First-principles calculations of structural, electronic and elastic properties of carbon allotropes
TL;DR: In this paper , the structural, electronic properties and Raman spectra of carbon allotropes were studied under pressure (0-70 GPa) by using first-principles calculations with density functional theory, and the results showed that the pressure in this range has less effect on the structural and electronic properties, but it has a relatively large effect on Raman spectrum.
Posted ContentDOI
DFT study of Structural, Mechanical, Thermodynamical, Electronic and Thermoelectric properties of PdTiZ (Z = Ge and Pb) half Heusler compounds
TL;DR: In this paper , a first principle investigation of structural, mechanical, thermoelectric properties of PdTiZ (Z = Pb) was carried out using plane wave pseudopotential (PP-PW) method.
Journal ArticleDOI
Unveiling the Transporting Mechanism of (Ti0.2Zr0.2Nb0.2Hf0.2Ta0.2)C at Room Temperature
TL;DR: In this article , the thermal and electrical properties of high-entropy carbide (Ti0.2Zr 0.2Nb 0.1Hf 0.3Ta 0.4C) were investigated using first-principles calculations and experiments, showing that the rule of mixture can predict electrical conductivity but not thermal conductivity.
References
More filters
Journal ArticleDOI
Self-Consistent Equations Including Exchange and Correlation Effects
Walter Kohn,L. J. Sham +1 more
TL;DR: In this paper, the Hartree and Hartree-Fock equations are applied to a uniform electron gas, where the exchange and correlation portions of the chemical potential of the gas are used as additional effective potentials.
Journal ArticleDOI
Inhomogeneous Electron Gas
P. C. Hohenberg,Walter Kohn +1 more
TL;DR: In this article, the ground state of an interacting electron gas in an external potential was investigated and it was proved that there exists a universal functional of the density, called F[n(mathrm{r})], independent of the potential of the electron gas.
Journal ArticleDOI
First principles methods using CASTEP
Stewart J. Clark,Matthew D. Segall,Chris J. Pickard,P. J. Hasnip,Matt Probert,Keith Refson,Mike C. Payne +6 more
TL;DR: The CASTEP program as mentioned in this paper is a computer program for first principles electro-Nic structure calculations, and some of its features and capabilities are described and near-future development plans outlined.
Journal ArticleDOI
The Elastic Behaviour of a Crystalline Aggregate
TL;DR: The connection between the elastic behavior of an aggregate and a single crystal is considered in this article, with special reference to the theories of Voigt, Reuss, and Huber and Schmid.
Related Papers (5)
First-principles investigations on structural, elastic, thermodynamic and electronic properties of Ni3X (X = Al, Ga and Ge) under pressure
Electronic Structure, Mechanical and Dynamical Stability of Hexagonal Subcarbides M 2 C (M = Tc, Ru, Rh, Pd, Re, Os, Ir, and Pt): Ab Initio Calculations
D.V. Suetin,I. R. Shein +1 more