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
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Journal ArticleDOI
Oxygen-doped boron nitride nanosheets with excellent performance in hydrogen storage
Weiwei Lei,Hui Zhang,Ying Wu,Bao Zhang,Dan Liu,Si Qin,Zongwen Liu,Li-Min Liu,Yanming Ma,Ying Chen +9 more
TL;DR: In this paper, oxygen-doped boron nitride (BN) nanosheets with 2-6 atomic layers, synthesized by a facile sol-gel method, show a storage capacity of 5.7 W% under 5 MPa at room temperature.
Journal ArticleDOI
A first-principles study of calcium-decorated, boron-doped graphene for high capacity hydrogen storage
TL;DR: In this paper, the clustering problem for calcium-decorated, boron-doped graphene was investigated and it was shown that individual calcium atoms are not stable on pure graphene, and formation of aggregates is favorable.
Journal ArticleDOI
First-principles statistical mechanics of structural stability of intermetallic compounds.
TL;DR: First-principles calculations of the total energies of O(10) structures are used to define a multispin Ising Hamiltonian, whose ground-state structures can be systematically searched by using methods of lattice theories, establishing a direct and systematic link between the electronic structure and phase stability.
Journal ArticleDOI
Ideal tensile strength and band gap of single-walled carbon nanotubes
Shigenobu Ogata,Yoji Shibutani +1 more
TL;DR: Tang et al. as mentioned in this paper used the TB and also the local density approximation (DFT) method to find equilibrium atomic structures of the SWNT's deformed by applied strain, and the band gaps of the equilibrium structure are estimated.
Journal ArticleDOI
First-Principles Study of Elastic Constants and Interlayer Interactions of Complex Hydrated Oxides: Case Study of Tobermorite and Jennite
Rouzbeh Shahsavari,Markus J. Buehler,Roland J.-M. Pellenq,Roland J.-M. Pellenq,Franz-Josef Ulm +4 more
TL;DR: In this paper, first-principles calculations of the structure and elastic constants of a class of hydrated oxides, tobermorite, and jennite are presented.
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