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Physical chemistry chemical physics : PCCP, ISSN 1463-9076, 10/2018, Volume 2, Issue 39, pp. 25548 - 2555
Correction for 'Topological behaviour of ternary non-symmorphic crystals KZnX (X = P, As, Sb) under pressure and strain: a first principles study' by Atahar... 
First principles
Journal Article
Physical Review Letters, ISSN 0031-9007, 05/2019, Volume 122, Issue 21, pp. 211802 - 211802
We derive a Feynman-Hellmann theorem relating the second-order nucleon energy shift resulting from the introduction of periodic source terms of electromagnetic... 
Mathematical analysis | First principles
Journal Article
Advanced Materials, ISSN 0935-9648, 03/2013, Volume 25, Issue 11, pp. 1522 - 1539
Journal Article
Physics of the Solid State, ISSN 1063-7834, 04/2017, Volume 59, Issue 4, pp. 644 - 651
Structural models of short-range order in the arrangement of structural vacancies have been proposed for stoichiometric and nonstoichiometric compositions of... 
First principles
Journal Article
Journal of the American Ceramic Society, ISSN 0002-7820, 2019, Volume 102, Issue 9, pp. 5443 - 5453
Journal Article
Journal of Physical Chemistry Letters, ISSN 1948-7185, 04/2015, Volume 6, Issue 7, pp. 1155 - 1161
Ferroelectricity has been believed to be an important but controversial origin of the excellent photovoltaic performance of organometal trihalide perovskites... 
first-principles | P - E loop | perovskite | PbI | PFM | ferroelectricity
Journal Article
Applied Physics Letters, ISSN 0003-6951, 06/2016, Volume 108, Issue 25, p. 259901
Journal Article
Reviews of Modern Physics, ISSN 0034-6861, 01/2019, Volume 91, Issue 1, p. 019901
Journal Article
Applied Surface Science, ISSN 0169-4332, 07/2019, Volume 481, pp. 994 - 1000
Adsorption and dissociation of H O on monolayer MoS surface doped with B/Si explored by first principle calculations coupled with climb image nudged elastic... 
Doped MoS | First principles | Dissociation
Journal Article
Chemistry of Materials, ISSN 0897-4756, 12/2013, Volume 25, Issue 23, pp. 4663 - 4670
Journal Article
Angewandte Chemie, ISSN 0044-8249, 12/2017, Volume 129, Issue 50, pp. 16014 - 16026
Hybrid‐Halogenid‐Perowskit‐Solarzellen (PSCs) mit Wirkungsgraden über 22 % haben große Aufmerksamkeit auf sich gezogen. Trotz verstärkter Forschungen konnten... 
First principles
Journal Article
Journal of Solid State Chemistry, ISSN 0022-4596, 01/2019, Volume 269, pp. 94 - 99
A new NaCa V O compound has been synthesized by the solid-state method. It crystallizes in the triclinic space group P 1̅ with unit cell parameters a =... 
Vanadate | Birefringence | First-principles calculation
Journal Article
APPLIED PHYSICS LETTERS, ISSN 0003-6951, 12/2014, Volume 105, Issue 23, p. 233112
In the framework of first-principles calculations, we investigate the structural and electronic properties of graphene in contact with as well as sandwiched... 
TRANSITION | PHYSICS, APPLIED | FILMS | Graphene | First principles
Journal Article
Physics Letters, Section A: General, Atomic and Solid State Physics, ISSN 0375-9601, 02/2012, Volume 376, Issue 12-13, pp. 1166 - 1170
We present our study on elastic constants and electronic structures of two-dimensional monolayer MoS under elastic strain using the first-principles... 
First-principles calculations | Elastic constants | Band gap tuning | Strain
Journal Article
Journal of Alloys and Compounds, ISSN 0925-8388, 2017, Volume 695, pp. 1753 - 1762
In this work, the adhesion energy, interfacial energy, electronic structure and bonding of WC/LaAlO interface were investigated by first-principles method.... 
LaAlO | First-principles | Heterogeneous nucleus
Journal Article
Computational Materials Science, ISSN 0927-0256, 11/2018, Volume 154, pp. 53 - 59
Bulk and surface properties of W O , as well as the mechanism of hydrogen adsorption on W O (0 1 0) surface, were studied using first-principles calculation.... 
First principles calculation | Adsorption energy
Journal Article
Acta Materialia, ISSN 1359-6454, 05/2012, Volume 60, Issue 8, pp. 3380 - 3392
The anisotropic elastic and thermal properties of layered compounds in the series Ln SrAl O (Ln = La, Nd, Sm, Eu, Gd or Dy) are calculated from first... 
Thermal properties | First principles electron theory | Ceramics | Elastic behavior
Journal Article
Physical Review Letters, ISSN 0031-9007, 09/2018, Volume 121, Issue 11, p. 113401
Measuring inelastic rates with partial-wave resolution requires temperatures close to a Kelvin or below, even for the lightest molecule. In a recent... 
Computer simulation | Angular distribution | First principles
Journal Article
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