Journal ArticleDOI
Special points for brillouin-zone integrations
Hendrik J. Monkhorst,J.D. Pack +1 more
TLDR
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.Abstract:
A method is given for generating sets of special points in the Brillouin zone which provides an efficient means of integrating periodic functions of the wave vector. The integration can be over the entire Brillouin zone or over specified portions thereof. This method also has applications in spectral and density-of-state calculations. The relationships to the Chadi-Cohen and Gilat-Raubenheimer methods are indicated.read more
Citations
More filters
Journal ArticleDOI
Defect Thermodynamics and Diffusion Mechanisms in Li2CO3 and Implications for the Solid Electrolyte Interphase in Li-Ion Batteries
TL;DR: In this article, the dominant Li diffusion carriers in Li2CO3 over a voltage range (0-4.4 V) were identified by computing and comparing thermodynamics of all seven Li-associated point defects with density functional theory.
Journal ArticleDOI
Electrochemical synthesis of nitric acid from air and ammonia through waste utilization.
TL;DR: Electrooxidation-generated ions may also serve as reactants for the electroreduction synthesis of NH3 in the future and may open avenues for energy-efficient and green production of HNO3 and NH3 at distributed sources.
Journal ArticleDOI
Adhesion, stability, and bonding at metal/metal-carbide interfaces: Al/WC
TL;DR: In this article, the relative stability and adhesion of the polar Al(1 1 1)/WC(0 0 0 1) interface using density functional theory was examined for six different interfacial structures, taking into account both W- and Cterminations of the carbide.
Journal ArticleDOI
Nuclear quantum effects and hydrogen bond fluctuations in water
TL;DR: It is shown from an analysis of ab initio simulations that take proper account of nuclear quantum effects that the hydrogen-bonded protons in liquid water experience significant excursions in the direction of the acceptor oxygen atoms, which result in an unexpectedly large probability of transient autoionization events.
Journal ArticleDOI
High ZT in p-type (PbTe)1-2x(PbSe)x(PbS)x thermoelectric materials.
Rachel J. Korkosz,Thomas C. Chasapis,Shih Han Lo,Jeff W. Doak,Yoon Jun Kim,Chun I. Wu,Euripidis Hatzikraniotis,Timothy P. Hogan,David N. Seidman,Chris Wolverton,Vinayak P. Dravid,Mercouri G. Kanatzidis +11 more
TL;DR: The thermoelectric properties of the pseudoternary 2% Na-doped (PbTe)1-2x( PbSe)x(PbS)x system is reported, which is an excellent platform to study phase competition between entropically driven atomic mixing (solid solution behavior) and enthalpy-driven phase separation.
Related Papers (5)
Generalized Gradient Approximation Made Simple
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set.
Georg Kresse,Jürgen Furthmüller +1 more