Journal ArticleDOI
Structural stability and thermoelectric properties of new discovered half-Heusler KLaX (X = C, Si, Ge, and Sn) compounds
TLDR
In this paper, the structural, elastic, electronic, and thermoelectric properties of KLaX half Heusler compounds have been studied using the full potential linearized augmented plane wave (FP-LAPW) method within density functional theory (DFT).About:
This article is published in Computational and Theoretical Chemistry.The article was published on 2021-06-01. It has received 18 citations till now. The article focuses on the topics: Band gap & Seebeck coefficient.read more
Citations
More filters
The high-throughput highway to computational materials design: finding new magnets
TL;DR: In this paper, the authors provide a current snapshot of the rapidly evolving field of computational materials design and highlight the challenges and opportunities that lie ahead, as well as the current state of the art.
Journal Article
Half-Heusler semiconductors as piezoelectrics
TL;DR: A first-principles rational-design approach is used to demonstrate the potential of semiconducting half-Heusler compounds as a previously unrecognized class of piezoelectric materials and provides guidance for the experimental realization and characterization of high-performance materials in this class.
Structural Stability of Ni Containing Half-Heusler Compounds
TL;DR: In this article, an all-electron, full-potential method within density-functional theory was used to calculate the total energy of half-Heusler compounds containing Ni atoms.
Journal Article
Achieving high power factor and output power density in p-type half-Heuslers Nb
Ran He,Daniel Kraemer,Jun Mao,Lingping Zeng,Qing Jie,Yucheng Lan,Chunhua Li,Jing Shuai,Hee Seok Kim,Yuan Liu,David Broido,Ching-Wu Chu,Gang Chen,Zhifeng Ren +13 more
TL;DR: In this paper, the authors achieved a peak power factor of ∼106 μW⋅cm−1⋆K−2 by increasing the hot pressing temperature up to 1,373 K in the p-type half-Heusler Nb0.95Ti0.05FeSb.
References
More filters
Journal ArticleDOI
Generalized Gradient Approximation Made Simple
TL;DR: A simple derivation of a simple GGA is presented, in which all parameters (other than those in LSD) are fundamental constants, and only general features of the detailed construction underlying the Perdew-Wang 1991 (PW91) GGA are invoked.
Journal ArticleDOI
Special points for brillouin-zone integrations
Hendrik J. Monkhorst,J.D. Pack +1 more
TL;DR: In this article, a method for generating sets of special points in the Brillouin zone which provides an efficient means of integrating periodic functions of the wave vector is given, where the integration can be over the entire zone or over specified portions thereof.
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
Accurate band gaps of semiconductors and insulators with a semilocal exchange-correlation potential.
Fabien Tran,Peter Blaha +1 more
TL;DR: This semilocal exchange potential, which recovers the local-density approximation for a constant electron density, mimics very well the behavior of orbital-dependent potentials and leads to calculations which are barely more expensive than LDA calculations, which can be applied to very large systems in an efficient way.