Zobrazeno 1 - 10
of 92
pro vyhledávání: '"Horton, Matthew K."'
We propose and implement a novel hybrid meta-heuristic optimization algorithm for the identification of non-collinear global ground-states in magnetic systems. The inputs to this optimization scheme are directly from non-collinear density functional
Externí odkaz:
http://arxiv.org/abs/2310.01383
In this work, we extend the source-free (SF) exchange correlation (XC) functional developed by Sangeeta Sharma and co-workers to plane-wave density functional theory (DFT) based on the projector augmented wave (PAW) method. This constraint is impleme
Externí odkaz:
http://arxiv.org/abs/2310.00114
Autor:
Cooley, Joya A., Dairaghi, Gregor, Moore, Guy C., Horton, Matthew K., Schueller, Emily C., Persson, Kristin A., Seshadri, Ram
Co$_{1-x}$Mn$_x$Cr$_2$O$_4$ crystallizes as a normal spinel in the cubic $Fd \overline{3}m$ space group, and the end members have been reported to display a region of collinear ferrimagnetism as well as a low-temperature spin-spiral state with variab
Externí odkaz:
http://arxiv.org/abs/2309.16168
The elasticity tensor that describes the elastic response of a material to external forces is among the most fundamental properties of materials. The availability of full elasticity tensors for inorganic crystalline compounds, however, is limited due
Externí odkaz:
http://arxiv.org/abs/2307.15242
Autor:
Woods-Robinson, Rachel, Xiong, Yihuang, Shen, Jimmy-Xuan, Winner, Nicholas, Horton, Matthew K., Asta, Mark, Ganose, Alex M., Hautier, Geoffroy, Persson, Kristin A.
Many semiconductors present weak or forbidden transitions at their fundamental band gaps, inducing a widened region of transparency. This occurs in high-performing n-type transparent conductors (TCs) such as Sn-doped In2O3 (ITO), however thus far the
Externí odkaz:
http://arxiv.org/abs/2303.16994
Autor:
Cardona, Edy, Horton, Matthew K., Paulo-Wach, Daniel, Salazar, Anthony C., Duran, Andre Palacios, Chavez, James, Aloni, Shaul, Wu, Junqiao, Dubon, Oscar D.
Nanobelts, nanoribbons and other quasi-one-dimensional nanostructures formed from layered, so-called, van der Waals semiconductors have garnered much attention due to their high-performance, tunable optoelectronic properties. For layered alloys made
Externí odkaz:
http://arxiv.org/abs/2211.03366
An optical absorption spectrum constitutes one of the most fundamental material characteristics, with relevant applications ranging from material identification to energy harvesting and optoelectronics. However, the database of both experimental and
Externí odkaz:
http://arxiv.org/abs/2209.02918
Publikováno v:
Patterns (2023)
Conventionally, high-throughput computational materials searches start from an input set of bulk compounds extracted from material databases, and this set is screened for candidate materials for specific applications. In contrast, many functional mat
Externí odkaz:
http://arxiv.org/abs/2206.10715
To accelerate the development of novel ion-conducting materials, we present a general graph-theoretic analysis framework for ion migration in any crystalline structure. The nodes of the graph represent metastable sites of the migrating ion and the ed
Externí odkaz:
http://arxiv.org/abs/2202.00222
Autor:
Moore, Guy C., Horton, Matthew K., Ganose, Alexander M., Siron, Martin, Linscott, Edward, O'Regan, David D., Persson, Kristin A.
DFT+U provides a convenient, cost-effective correction for the self-interaction error (SIE) that arises when describing correlated electronic states using conventional approximate density functional theory (DFT). The success of a DFT+U(+J) calculatio
Externí odkaz:
http://arxiv.org/abs/2201.04213