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PHYSICAL REVIEW LETTERS, ISSN 0031-9007, 04/2019, Volume 122, Issue 14, p. 146601
The celebrated work of Niu, Thouless, andWu demonstrated the quantization of Hall conductance in the presence of many-body interactions by revealing the... 
PHASE | QUANTIZED HALL CONDUCTANCE | PHYSICS, MULTIDISCIPLINARY | ELECTRONS | BRILLOUIN-ZONE | Resistance | Boundary conditions | Many body interactions | Computing costs
Journal Article
Computer Physics Communications, ISSN 0010-4655, 10/2018, Volume 231, pp. 114 - 121
We report an efficient algorithm for calculating momentum-space integrals in solid state systems on modern graphics processing units (GPUs). Our algorithm is... 
Tetrahedron | CUDA Brillouin zone integration | GPU computing | Density-functional theory (DFT) | COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS | IRON-BASED SUPERCONDUCTORS | METALS | PHYSICS, MATHEMATICAL | Microprocessors | Central processing units | Algorithms
Journal Article
International Journal of Quantum Chemistry, ISSN 0020-7608, 04/2011, Volume 111, Issue 5, pp. 1025 - 1030
We suggest a simple scheme for automatically determining the width parameter of smearing methods of the Brillouin zone integration in electronic structure... 
Gaussian smearing | band structure methods | magnetocrystalline anisotropy energy | Brillouin zone integration | SPECIAL POINTS | MATHEMATICS, INTERDISCIPLINARY APPLICATIONS | METALS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | TOTAL-ENERGY CALCULATIONS | Fysik | Physical Sciences | Naturvetenskap | Natural Sciences | Physics
Journal Article
Nature Communications, ISSN 2041-1723, 2015, Volume 5, Issue 1, p. 5714
The cost effective synthesis and patterning of carbon nanomaterials is a challenge in electronic and energy storage devices. Here we report a one-step,... 
BRILLOUIN-ZONE INTEGRATIONS | HIGH-PERFORMANCE | CAPACITIVE ENERGY-STORAGE | MICRO-SUPERCAPACITORS | CARBON | OXIDE | MULTIDISCIPLINARY SCIENCES | RAMAN-SPECTROSCOPY | ELECTRODES | POLYIMIDE | HIGH-POWER
Journal Article
by Feng, J and Qian, XF and Huang, CW and Li, J
NATURE PHOTONICS, ISSN 1749-4885, 12/2012, Volume 6, Issue 12, pp. 865 - 871
An optoelectronic material with a spatially varying bandgap that is tunable is highly desirable for use in photovoltaics, photocatalysis and photodetection.... 
BRILLOUIN-ZONE INTEGRATIONS | DETAILED BALANCE LIMIT | CELLS | ELECTRON-GAS | MECHANICS | PHYSICS, APPLIED | APPROXIMATION | SEMICONDUCTORS | GREENS-FUNCTION | OPTICS | EFFICIENCY | WAVE BASIS-SET
Journal Article
Physical Review B - Condensed Matter and Materials Physics, ISSN 1098-0121, 07/2013, Volume 88, Issue 4
During the synthesis of ultrathin materials with hexagonal lattice structure Stone-Wales (SW) type of defects are quite likely to be formed and the existence... 
BRILLOUIN-ZONE INTEGRATIONS | MONOLAYER GRAPHENE | PHYSICS, CONDENSED MATTER | CARBON | CHEMISORPTION | DOPED GRAPHENE
Journal Article
Journal of Physics: Conference Series, ISSN 1742-6588, 2014, Volume 490, Issue 1, pp. 12221 - 4
In order to study the anisotropic superconductivity in two dimensional lattices, it has been recently proposed a generalized Hubbard model based on first- and... 
Anisotropy | Integrals | Mathematical analysis | Superconductivity | Electronics | Chemical potential | Mathematical models | Density
Conference Proceeding
Physical Review B - Condensed Matter and Materials Physics, ISSN 1098-0121, 02/2015, Volume 91, Issue 8
We show that oxidation of phosphorene can lead to the formation of a new family of planar (two-dimensional) and tubular (one-dimensional) oxides and suboxides,... 
BRILLOUIN-ZONE INTEGRATIONS | PHYSICS, CONDENSED MATTER | BLACK PHOSPHORUS | RAMAN | STATE | DERIVATIVE DISCONTINUITIES | PHOSPHINE OXIDES | SPECTRA | GAPS | ENERGIES | P2O5
Journal Article
Physical Review B - Condensed Matter and Materials Physics, ISSN 1098-0121, 09/2013, Volume 88, Issue 11
We have studied the optical conductivity of two-dimensional (2D) semiconducting transition metal dichalcogenides using ab initio density functional theory. We... 
BRILLOUIN-ZONE INTEGRATIONS | ANGLE-RESOLVED PHOTOEMISSION | PHYSICS, CONDENSED MATTER | Physics - Materials Science
Journal Article
Physical Review B - Condensed Matter and Materials Physics, ISSN 1098-0121, 2007, Volume 75, Issue 3
The electronic structure of the superconducting material LaOFeP is investigated by means of ab initio calculations using density functional theory. The concept... 
BRILLOUIN-ZONE INTEGRATIONS | AUGMENTED-WAVE METHOD | PHYSICS, CONDENSED MATTER | DESIGN | TEMPERATURE | LITHIUM | MGB2
Journal Article
Journal of Applied Physics, ISSN 0021-8979, 05/2010, Volume 107, Issue 9, pp. 093718 - 093718-4
The atomic and electronic properties of black phosphorus (BP), which has been recently shown to have potential application as anode material for lithium ion... 
BRILLOUIN-ZONE INTEGRATIONS | AUGMENTED-WAVE METHOD | MOLECULAR-DYNAMICS | PHYSICS, APPLIED | SURFACES | Atomic properties | Phosphorus compounds | Structure | Electric properties
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 06/2011, Volume 115, Issue 21, pp. 5461 - 5466
Simple, yet predictive bonding models are essential achievements of chemistry. In the solid state, in particular, they often appear in the form of visual... 
A: Molecular Structure, Quantum Chemistry, General Theory | BRILLOUIN-ZONE INTEGRATIONS | CHEMISTRY, PHYSICAL | EXTENDED HUCKEL THEORY | METALS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | ELECTRONIC-STRUCTURE | Chemical bonds | Density functionals | Usage | Electron configuration | Chemical properties | Analysis
Journal Article
PHYSICAL REVIEW B, ISSN 1098-0121, 03/2009, Volume 79, Issue 11
First-principles calculations for the potential photovoltaic material Cu2ZnSnS4 (CZTS) are presented using density functional theory and the... 
BRILLOUIN-ZONE INTEGRATIONS | THIN-FILMS | AUGMENTED-WAVE METHOD | PHYSICS, CONDENSED MATTER | SOLID-SOLUTION | CRYSTAL-STRUCTURE | OPTICAL-PROPERTIES | TOTAL-ENERGY CALCULATIONS | BASIS-SET | SUBLATTICE DISTORTION | STANNITE
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 11/2013, Volume 34, Issue 29, pp. 2557 - 2567
Journal Article