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Physical Review Letters, ISSN 0031-9007, 03/2009, Volume 102, Issue 11, p. 117602
Structural instabilities of CaMnO3 are investigated from first principles. We point out that, on top of a strong antiferrodistortive instability responsible... 
1ST-PRINCIPLES | PHYSICS, MULTIDISCIPLINARY
Journal Article
Applied Physics Letters, ISSN 0003-6951, 04/2008, Volume 92, Issue 13, pp. 132109 - 132109-3
We perform both first-principles calculations and kinetic Monte Carlo (kMC) simulations to study the diffusion and thermal stability of hydrogen in ZnO. The... 
1ST-PRINCIPLES | PHYSICS, APPLIED
Journal Article
Chemistry of Materials, ISSN 0897-4756, 06/2010, Volume 22, Issue 12, pp. 3762 - 3767
Finding new compounds and their crystal structures is an essential step to new materials discoveries. We demonstrate how this search can be accelerated using a... 
1ST-PRINCIPLES | METALS | CRYSTAL-STRUCTURE | MATERIALS SCIENCE, MULTIDISCIPLINARY | ALGORITHM | CHEMISTRY | CHEMISTRY, PHYSICAL | SYSTEMS | 1ST PRINCIPLES | PREDICTION
Journal Article
Chemical Society reviews, ISSN 1460-4744, 2014, Volume 43, Issue 1, pp. 185 - 204
Journal Article
Physical review. B, Condensed matter and materials physics, ISSN 1098-0121, 2012, Volume 85, Issue 15
The evaluation of reaction energies between solids using density functional theory (DFT) is of practical importance in many technological fields and paramount... 
PHYSICS, CONDENSED MATTER | THERMODYNAMIC PROPERTIES | PHYSICS, APPLIED | MATERIALS SCIENCE, MULTIDISCIPLINARY | CONVERSION REACTIONS | 1ST PRINCIPLES | 1ST-PRINCIPLES | GIBBS ENERGY | BARIUM MOLYBDATE | SYSTEMS | DIAGRAM | ELECTRONIC-STRUCTURE | HEAT-CAPACITY
Journal Article
Nature materials, ISSN 1476-4660, 2013, Volume 12, Issue 3, pp. 191 - 201
High-throughput computational materials design is an emerging area of materials science. By combining advanced thermodynamic and electronic-structure methods... 
Design engineering | Materials science | Computer based modeling | Repositories | Highways | Electronic structure | Databases | Computation | Construction materials | Supercomputers | Scientists
Journal Article
Nature materials, ISSN 1476-4660, 2017, Volume 16, Issue 4, pp. 401 - 408
Journal Article
Science (American Association for the Advancement of Science), ISSN 1095-9203, 2016, Volume 351, Issue 6280, pp. aad3000 - aad3000
The widespread popularity of density functional theory has given rise to an extensive range of dedicated codes for predicting molecular and crystalline... 
PSEUDOPOTENTIALS | ENERGY | 1ST-PRINCIPLES | MULTIDISCIPLINARY SCIENCES | SILICON | STATE | GENERALIZED-GRADIENT APPROXIMATION | Physics | Electronic Structure | Density Functional Theory | MATERIALS SCIENCE
Journal Article
Nanoscale, ISSN 2040-3372, 2016, Volume 8, Issue 16, pp. 8986 - 8994
Half-metals and spin gapless semiconductors are promising candidates for spintronic applications due to the complete (100%) spin polarization of electrons... 
TITANIUM CARBIDES | ELECTRONIC-PROPERTIES | PHYSICS, APPLIED | MATERIALS SCIENCE, MULTIDISCIPLINARY | NANOSCIENCE & NANOTECHNOLOGY | MATERIALS SCIENCE | MAX PHASES | 1ST PRINCIPLES | CHEMISTRY, MULTIDISCIPLINARY | TRANSITION | 1ST-PRINCIPLES | SPINTRONICS | NANORIBBONS | LI ION BATTERIES
Journal Article
Proceedings of the National Academy of Sciences - PNAS, ISSN 1091-6490, 2011, Volume 108, Issue 3, pp. 937 - 943
Journal Article