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Computer Physics Communications, ISSN 0010-4655, 08/2014, Volume 185, Issue 8, pp. 2309 - 2310
 is a program for calculating maximally-localised Wannier functions (MLWFs) from a set of Bloch energy bands that may or may not be attached to or mixed with... 
Density-functional theory | Electronic structure | Maximally-localised Wannier function | COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS | PHYSICS, MATHEMATICAL | Monte Carlo method | Chemical properties | Dielectrics | Magnetization
Journal Article
Computer Physics Communications, ISSN 0010-4655, 01/2014, Volume 185, Issue 1, pp. 422 - 429
We present a new code to evaluate thermoelectric and electronic transport properties of extended systems with a maximally-localized Wannier function basis set.... 
Band velocities | Maximally-localized Wannier functions | Band interpolation | Wannier90 | Thermoelectric properties | PERFORMANCE | STATE | PHYSICS, MATHEMATICAL | COSB3 | PSEUDOPOTENTIALS | COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS | ALLOYS | GAS | SCALE | Physics - Materials Science
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 02/2017, Volume 13, Issue 2, pp. 460 - 474
Journal Article
Physica C: Superconductivity and its applications, ISSN 0921-4534, 08/2019, Volume 563, pp. 36 - 41
In addition to iron arsenides and iron selenides, FeB is another iron-based superconductor, whose superconducting transition temperature is about 2.9 K.... 
Maximally localized Wannier functions | First-principles calculation | Electron-phonon coupling | Superconductivity | First principles | Transition temperature | Phonons | Iron | Selenides | Interpolation | Electron states | Superconductors | Electronic structure | Temperature effects | Mathematical analysis | Coupling | Electrons | Arsenides
Journal Article
Journal of Physics: Condensed Matter, ISSN 0953-8984, 08/2003, Volume 15, Issue 30, pp. R1233 - R1256
We introduce a novel approach to the accurate and efficient calculation of the optical properties of defect structures embedded in photonic crystals (PCs).... 
PHYSICS, CONDENSED MATTER | TRANSMISSION | DEFECT MODES | ENERGY-BANDS | BAND-GAP MATERIALS | PHOTOPOLYMERIZATION | FABRICATION | PHYSICS | INFRARED WAVELENGTHS | LOCALIZED MODES | OPTICAL WAVE-GUIDE
Journal Article
Computer Physics Communications, ISSN 0010-4655, 08/2014, Volume 185, Issue 8, pp. 2311 - 2312
BoltzWann is a code to evaluate thermoelectric and electronic transport properties of extended systems with a maximally-localized Wannier function basis set.... 
Band velocities | Maximally-localized Wannier functions | Band interpolation | Wannier90 | Thermoelectric properties | COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS | PHYSICS, MATHEMATICAL
Journal Article
Physical Review B - Condensed Matter and Materials Physics, ISSN 1098-0121, 2002, Volume 65, Issue 1, pp. 1 - 9
The spontaneous polarization and the piezoelectric constants of ZnO and BeO are calculated at an ab initio quantum-mechanical level by using two alternative... 
LOCALIZED ORBITALS | PHYSICS, CONDENSED MATTER | BERYLLIUM-OXIDE | CONSTANTS | BOND | HARTREE-FOCK | ELECTRON CORRELATION | PIEZOELECTRICITY
Journal Article
Solid State Communications, ISSN 0038-1098, 1998, Volume 107, Issue 1, pp. 7 - 11
Journal Article
Physical Review Letters, ISSN 0031-9007, 01/2012, Volume 108, Issue 4, p. 047003
High-precision measurements of magnetic penetration depth lambda in clean single crystals of LiFeAs and LiFeP superconductors reveal contrasting behaviors. In... 
PHYSICS, MULTIDISCIPLINARY | LOCALIZED WANNIER FUNCTIONS
Journal Article
PHYSICAL REVIEW LETTERS, ISSN 0031-9007, 02/2012, Volume 108, Issue 8, p. 086403
Ab initio analyses of A(2)IrO(4) (A = Sr; Ba) are presented. Effective Hubbard-type models for Ir 5d t(2g) manifolds downfolded from the global band structure... 
SYSTEMS | LOCALIZED WANNIER FUNCTIONS | PHYSICS, MULTIDISCIPLINARY | MEAN-FIELD THEORY
Journal Article
International Journal of Quantum Chemistry, ISSN 0020-7608, 2003, Volume 95, Issue 6, pp. 821 - 829
Journal Article
by Niu, HB and Chen, GD and Wu, YL and Ye, HG
ACTA PHYSICA SINICA, ISSN 1000-3290, 08/2014, Volume 63, Issue 16
By using first-principles plane-wave ultrasoft pseudopotential method based on the density functional theory, the maximally localized Wannier functions of N... 
spontaneous polarization | DEFECTS | NITROGEN-VACANCY | PHYSICS, MULTIDISCIPLINARY | GAN | first-principles | ALUMINUM NITRIDE | vacancy | LIGHT-EMITTING DIODE | maximally localized Wannier functions
Journal Article
Physical Review B, Condensed Matter and Materials Physics, ISSN 1098-0121, 2014, Volume 89, Issue 20, p. 201408
By performing ab initio calculations for one-to four-layer black phosphorus within the GW approximation, we obtain a significant difference in the band gap... 
OPTICAL-PROPERTIES | PHYSICS, CONDENSED MATTER | NANOTUBES | LOCALIZED WANNIER FUNCTIONS | ENERGY | ELECTRONIC-STRUCTURE
Journal Article
by Kong, S and Liu, DY and Cui, ST and Ju, SL and Wang, AF and Luo, XG and Zou, LJ and Chen, XH and Zhang, GB and Sun, Z
PHYSICAL REVIEW B, ISSN 1098-0121, 11/2015, Volume 92, Issue 18
Using angle-resolved photoemission spectroscopy, we studied the electronic structures of CsFe2As2 and RbFe2As2. Contrary to other iron-based superconductors... 
PHYSICS, CONDENSED MATTER | LOCALIZED WANNIER FUNCTIONS
Journal Article
PHYSICAL REVIEW LETTERS, ISSN 0031-9007, 06/2016, Volume 116, Issue 23, p. 237003
The iron-based superconductors AFe(2)As(2) with A = K, Rb, Cs exhibit large Sommerfeld coefficients approaching those of heavy-fermion systems. We have... 
LOCALIZED WANNIER FUNCTIONS | SUPERCONDUCTIVITY | PHYSICS, MULTIDISCIPLINARY | IRON PNICTIDES
Journal Article