Zobrazeno 1 - 10
of 220
pro vyhledávání: '"Stevanovic´, Vladan"'
We present an approach to modeling static properties of glasses without experimental inputs rooted in the first-principles random structure sampling. In our approach, the glassy system is represented by a collection of periodic, small-cell (few 10s o
Externí odkaz:
http://arxiv.org/abs/2410.09726
Autor:
Zakutayev, Andriy, Jankousky, Matthew, Wolf, Laszlo, Feng, Yi, Rom, Christopher L., Bauers, Sage R., Borkiewicz, Olaf, LaVan, David A., Smaha, Rebecca W., Stevanovic, Vladan
Controlled synthesis of metastable materials away from equilibrium is of interest in materials chemistry. Thin film deposition methods with rapid condensation of vapor precursors can readily synthesize metastable phases, but often struggle to yield t
Externí odkaz:
http://arxiv.org/abs/2406.17492
Autor:
Stevanovic, Vladan
A python code (mvp.py) is presented for computing the mean-value point (MVP) in the Brillouin zone first introduced by Baldereschi [1]. The code allows calculations of the MVP for any input crystal structure. Having MVP allows approximating the Brill
Externí odkaz:
http://arxiv.org/abs/2405.00925
Rocksalt is the most common crystal structure among binary compounds. Moreover, no long-lived, metastable polymorphs are observed in compounds with the rocksalt ground state. We investigate the absence of polymorphism and the dominance of the rocksal
Externí odkaz:
http://arxiv.org/abs/2402.06843
Novel wide-band-gap semiconductors are needed for next-generation power electronic but there is a gap between a promising material and a functional device. Finding stable contacts is one of the major challenges, which is currently dealt with mainly v
Externí odkaz:
http://arxiv.org/abs/2312.11749
Autor:
Rom, Christopher L., Novick, Andrew, McDermott, Matthew J., Yakovenko, Andrey A., Gallawa, Jessica R., Tran, Gia Thinh, Asebiah, Dominic C., Storck, Emily N., McBride, Brennan C., Miller, Rebecca C., Prieto, Amy L., Persson, Kristin A., Toberer, Eric, Stevanović, Vladan, Zakutayev, Andriy, Neilson, James R.
Recent computational studies have predicted many new ternary nitrides, revealing synthetic opportunities in this underexplored phase space. However, synthesizing new ternary nitrides is difficult, in part because intermediate and product phases often
Externí odkaz:
http://arxiv.org/abs/2310.19502
A general method is presented for modeling high entropy alloys as ensembles of randomly sampled, ordered configurations on a given lattice. Statistical mechanics is applied post hoc to derive the ensemble properties as a function of composition and t
Externí odkaz:
http://arxiv.org/abs/2211.13066
Autor:
Garrity, Emily McDonald, Lee, Cheng-Wei, Gorai, Prashun, Tellekamp, Brooks, Zakutayev, Andriy, Stevanović, Vladan
As electricity grids become more renewable energy-compliant, there will be a need for novel semiconductors that can withstand high power, high voltage, and high temperatures. Wide band gap (WBG) semiconductors tend to exhibit large breakdown field, a
Externí odkaz:
http://arxiv.org/abs/2204.09158
Publikováno v:
Physical Review Applied 16.6 (2021): 064064
In this work we study the Schottky barrier height (SBH) at the junction between $\beta$-Ga$_2$O$_3$ and platinum, a system of great importance for the next generation of high-power and high-temperature electronic devices. Specifically, we obtain inte
Externí odkaz:
http://arxiv.org/abs/2107.06063
Publikováno v:
npj Comput Mater 8, 172 (2022)
Semiconductors offer a promising platform for physical implementation of qubits, but their broad adoption is presently hindered by limited scalability and/or very low operating temperatures. Learning from the nitrogen-vacancy centers in diamond, our
Externí odkaz:
http://arxiv.org/abs/2105.05927