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Physical Review B - Condensed Matter and Materials Physics, ISSN 1098-0121, 04/2013, Volume 87, Issue 16
Single-layer materials open up tremendous opportunities for nanoelectronic devices. Using a first-principles design approach we identify a previously... 
GRAPHENE | AUGMENTED-WAVE METHOD | PHYSICS, CONDENSED MATTER | FILMS
Journal Article
Journal Article
APPLIED PHYSICS LETTERS, ISSN 0003-6951, 08/2013, Volume 103, Issue 8, p. 82406
We measured the optical properties of epitaxial CoFe2O4 thin films and compared our findings with complementary electronic structure calculations and similar... 
AUGMENTED-WAVE METHOD | PHYSICS, APPLIED | FILMS | SEMICONDUCTORS
Journal Article
Journal of Physics: Condensed Matter, ISSN 0953-8984, 12/2011, Volume 23, Issue 48, pp. 485403 - 5
In an attempt to obtain reliable first-principles phonon dispersions of random alloys, we have developed a method to calculate the dynamical matrix, with... 
VIBRATIONAL ENTROPY | AUGMENTED-WAVE METHOD | PHYSICS, CONDENSED MATTER | CU3AU | THERMODYNAMICS | APPROXIMATION | DYNAMICS | 1ST-PRINCIPLES COMPUTATION | FUNCTIONAL PERTURBATION-THEORY | CRYSTAL | Intermetallic compounds | Condensed matter | Mathematical analysis | Alloys | Phonons | Disorders | Ferrous alloys | Constants | Dispersions
Journal Article
Journal of Applied Physics, ISSN 0021-8979, 01/2013, Volume 113, Issue 1, p. 13708
The electronic properties of intrinsic and extrinsic defects in Zn3P2 are studied by density-functional theory with hybrid functional method. Our results show... 
AUGMENTED-WAVE METHOD | ENERGY | PHYSICS, APPLIED | SEMICONDUCTORS | Solar cells | Origins | Electronic properties | Vacancies | Aluminum | Interstitials | Doping | Copper
Journal Article
Journal of Nuclear Materials, ISSN 0022-3115, 09/2014, Volume 452, Issue 1-3, pp. 569 - 577
Journal Article
Journal of Applied Physics, ISSN 0021-8979, 01/2018, Volume 123, Issue 4, p. 45301
Recent experimental measurements of a bulk material covered with a small number of graphene layers reported by Yamaguchi et al. [NPJ 2D Mater. Appl. 1, 12... 
AUGMENTED-WAVE METHOD | PHYSICS, APPLIED | ELECTRON-EMISSION | PHOTOCATHODE | OPTICAL-CONSTANTS | PERFORMANCE | QUANTUM-DOT SOLIDS | FIELD-EMISSION | INITIO MOLECULAR-DYNAMICS | ENERGY-DISTRIBUTION | METALLIC-FILMS | MATERIALS SCIENCE
Journal Article
Applied Catalysis A: General, ISSN 0926-860X, 2007, Volume 331, Issue 1, pp. 44 - 50
Journal Article
RSC Advances, ISSN 2046-2069, 2014, Volume 4, Issue 70, pp. 36983 - 36989
The stability of the intrinsic point defects in bixbyite In2O3, including oxygen vacancies, oxygen interstitials, indium vacancies and indium interstitials,... 
AUGMENTED-WAVE METHOD | DOPED INDIUM OXIDE | AB-INITIO | VACANCIES | ENERGIES | CHEMISTRY, MULTIDISCIPLINARY | SURFACES
Journal Article
PHYSICAL REVIEW B, ISSN 1098-0121, 09/2015, Volume 92, Issue 12
Through first-principles calculations, we study the electronic structure of double-perovskite iridates with Ir in the d(4) valence state. Contrary to the... 
AUGMENTED-WAVE METHOD | PHYSICS, CONDENSED MATTER
Journal Article
Journal of Alloys and Compounds, ISSN 0925-8388, 12/2017, Volume 726, pp. 173 - 178
Journal Article
中国物理B:英文版, ISSN 1674-1056, 2016, Volume 25, Issue 1, pp. 556 - 564
Journal Article
by Li, Wu
Physical Review B - Condensed Matter and Materials Physics, ISSN 1098-0121, 08/2015, Volume 92, Issue 7
We demonstrate the ab initio electrical transport calculation limited by electron-phonon coupling by using the full solution of the Boltzmann transport... 
LINEAR-RESPONSE THEORY | AUGMENTED-WAVE METHOD | PSEUDOPOTENTIALS | PHYSICS, CONDENSED MATTER | TETRAHEDRON METHOD | TRANSISTORS | 1ST-PRINCIPLES | METALS | MOBILITY | SEMICONDUCTORS | SILICON
Journal Article
Applied Physics Letters, ISSN 0003-6951, 06/2014, Volume 104, Issue 25, p. 251915
Journal Article
Journal Article
PHYSICAL REVIEW B, ISSN 1098-0121, 09/2009, Volume 80, Issue 12
The electronic structure of lanthanide and actinide compounds is often characterized by orbital ordering of localized f electrons. Density-functional theory... 
DENSITY | AUGMENTED-WAVE METHOD | INSULATORS | PHYSICS, CONDENSED MATTER | CHEMISTRY | EXACT EXCHANGE | BAND THEORY | MOLECULES
Journal Article
Journal of Alloys and Compounds, ISSN 0925-8388, 09/2013, Volume 571, pp. 107 - 113
The energetics of interstitial oxygen (O) in β-Ti and β-Ti–X alloys (X = 3 -, 4 -, or 5 -transition elements) was studied using first principles methods based... 
Density functional theory | Oxygen solubility | β-Ti alloys | AUGMENTED-WAVE METHOD | MATERIALS SCIENCE, MULTIDISCIPLINARY | METALLURGY & METALLURGICAL ENGINEERING | AB-INITIO | CHEMISTRY, PHYSICAL | TOTAL-ENERGY CALCULATIONS | TITANIUM | VANADIUM | DIFFUSION | beta-Ti alloys | BASIS-SET
Journal Article
Physical Review Letters, ISSN 0031-9007, 2006, Volume 97, Issue 5, p. 056802
Local density approximation + Hubbard U and many-body effective Hamiltonian calculations are used to determine the effects of lattice relaxation in... 
PHYSICS, MULTIDISCIPLINARY | AUGMENTED-WAVE METHOD | INSULATOR
Journal Article
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