The SIESTA method for ab initio order-N materials simulation
José M. Soler,Emilio Artacho,Julian D. Gale,Alberto García,Javier Junquera,Javier Junquera,Pablo Ordejón,Daniel Sánchez-Portal +7 more
TLDR
In this paper, a selfconsistent density functional method using standard norm-conserving pseudopotentials and a flexible, numerical linear combination of atomic orbitals basis set, which includes multiple-zeta and polarization orbitals, was developed and implemented.Abstract:
We have developed and implemented a selfconsistent density functional method using standard norm-conserving pseudopotentials and a flexible, numerical linear combination of atomic orbitals basis set, which includes multiple-zeta and polarization orbitals. Exchange and correlation are treated with the local spin density or generalized gradient approximations. The basis functions and the electron density are projected on a real-space grid, in order to calculate the Hartree and exchange-correlation potentials and matrix elements, with a number of operations that scales linearly with the size of the system. We use a modified energy functional, whose minimization produces orthogonal wavefunctions and the same energy and density as the Kohn-Sham energy functional, without the need for an explicit orthogonalization. Additionally, using localized Wannier-like electron wavefunctions allows the computation time and memory required to minimize the energy to also scale linearly with the size of the system. Forces and stresses are also calculated efficiently and accurately, thus allowing structural relaxation and molecular dynamics simulations.read more
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The mechanism of defect creation and passivation at the SiC/SiO2 interface
TL;DR: In this paper, a model of the 4H-SiC/SiO2 interface is presented to establish the main reaction routes and the most important defects that are created during dry oxidation, and may give rise to the observed interface traps.
Journal ArticleDOI
Twin graphene: A novel two-dimensional semiconducting carbon allotrope
Jin-Wu Jiang,Jiantao Leng,Jianxin Li,Zhengrong Guo,Tienchong Chang,Xingming Guo,Tong-Yi Zhang +6 more
TL;DR: In this article, the authors predicted a new 2D semiconducting carbon allotrope, referred to as twin graphene, with an intrinsic direct bandgap, very close to that of silicon and tunable by in-plane strain, indicating its great potential in nanoelectronics.
Journal ArticleDOI
The flexoelectricity of barium and strontium titanates from first principles.
Jiawang Hong,Jiawang Hong,Gustau Catalan,Gustau Catalan,James F. Scott,Emilio Artacho,Emilio Artacho +6 more
TL;DR: Ab initio calculations of the longitudinal flexoelectricity for BaTiO (3) and SrTiO(3) using a direct approach agree with recently reported measurements, however, the theoretical values are smaller than the measured ones.
Journal ArticleDOI
Freestanding MoO3−x nanobelt/carbon nanotube films for Li-ion intercalation pseudocapacitors
Xu Xiao,Zehua Peng,Chi Chen,Chuanfang (John) Zhang,Majid Beidaghi,Zhenhua Yang,Nan Wu,Yunhui Huang,Ling Miao,Yury Gogotsi,Jun Zhou +10 more
TL;DR: In this paper, the authors showed that hydrogenated MoO3 (MoO3−x) shows enhanced conductivity based on, both first principle calculations and single nanobelt measurements.
Journal ArticleDOI
Ab initio study of electronic and optical behavior of two-dimensional silicon carbide
Xiao Lin,Shisheng Lin,Yang Xu,Ayaz Ali Hakro,Tawfique Hasan,Baile Zhang,Bin Yu,Jikui Luo,Er-Ping Li,Hongsheng Chen +9 more
TL;DR: In this article, the properties of 2D-SiC nanosheets were investigated using density functional theory and showed that the optical conductivity is sensitive to the interlayer spacing.
References
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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
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.
Book
Introduction to solid state physics
TL;DR: In this paper, the Hartree-Fock Approximation of many-body techniques and the Electron Gas Polarons and Electron-phonon Interaction are discussed.