Single-Atom Control of Arsenic Incorporation in Silicon for High-Yield Artificial Lattice Fabrication

Authors: Stock, Taylor J. Z., Warschkow, Oliver, Constantinou, Procopios C., Bowler, David R., Schofield, Steven R., Curson, Neil J.

Subject Terms: Condensed Matter - Materials Science

Access URL: http://arxiv.org/abs/2311.05752

Roadmap on Electronic Structure Codes in the Exascale Era

Authors: Gavini, Vikram, Baroni, Stefano, Blum, Volker, Bowler, David R., Buccheri, Alexander, Chelikowsky, James R., Das, Sambit, Dawson, William, Delugas, Pietro, Dogan, Mehmet, Draxl, Claudia, Galli, Giulia, Genovese, Luigi, Giannozzi, Paolo, Giantomassi, Matteo, Gonze, Xavier, Govoni, Marco, Gulans, Andris, Gygi, François, Herbert, John M., Kokott, Sebastian, Kühne, Thomas D., Liou, Kai-Hsin, Miyazaki, Tsuyoshi, Motamarri, Phani, Nakata, Ayako, Pask, John E., Plessl, Christian, Ratcliff, Laura E., Richard, Ryan M., Rossi, Mariana, Schade, Robert, Scheffler, Matthias, Schütt, Ole, Suryanarayana, Phanish, Torrent, Marc, Truflandier, Lionel, Windus, Theresa L., Xu, Qimen, Yu, Victor W. -Z., Perez, Danny

Subject Terms: Condensed Matter - Materials Science, Physics - Computational Physics

Access URL: http://arxiv.org/abs/2209.12747

Large-scale DFT methods for calculations of materials with complex structures

Authors: Nakata, Ayako, Bowler, David R., Miyazaki, Tsuyoshi

Subject Terms: Condensed Matter - Materials Science

Access URL: http://arxiv.org/abs/2204.12894

Origin of ferroelectric domain wall alignment with surface trenches in ultrathin films

Authors: Baker, Jack S., Bowler, David R.

Source: Phys. Rev. Lett. 127, 247601 (2021)

Subject Terms: Condensed Matter - Materials Science, Physics - Computational Physics

Access URL: http://arxiv.org/abs/2104.12750

Notes on density matrix perturbation theory

Authors: Truflandier, Lionel A., Dianzinga, Rivo M., Bowler, David R.

Subject Terms: Physics - Chemical Physics, Physics - Computational Physics

Access URL: http://arxiv.org/abs/2007.04739

Polar morphologies from first principles: PbTiO$_3$ films on SrTiO$_3$ substrates and the $p(2 \times \Lambda)$ surface reconstruction

Authors: Baker, Jack S., Bowler, David R.

Subject Terms: Condensed Matter - Materials Science, Physics - Computational Physics

Access URL: http://arxiv.org/abs/2007.00787

The pseudoatomic orbital basis: electronic accuracy and soft-mode distortions in ABO$_3$ perovskites

Authors: Baker, Jack S., Miyazki, Tsuyoshi, Bowler, David R.

Subject Terms: Physics - Computational Physics, Condensed Matter - Materials Science

Access URL: http://arxiv.org/abs/2003.05327

Blue moon ensemble simulation of aquation free energy profiles applied to mono and bifunctional platinum anticancer drugs

Authors: Hirakawa, Teruo, Bowler, David R., Miyazaki, Tsuyoshi, Morikawa, Yoshitada, Truflandier, Lionel A.

Subject Terms: Physics - Chemical Physics

Access URL: http://arxiv.org/abs/2003.01418

Large scale and linear scaling DFT with the CONQUEST code

Authors: Nakata, Ayako, Baker, Jack, Mujahed, Shereif, Poulton, Jack T. L., Arapan, Sergiu, Lin, Jianbo, Raza, Zamaan, Yadav, Sushma, Truflandier, Lionel, Miyazaki, Tsuyoshi, Bowler, David R.

Subject Terms: Physics - Computational Physics, Condensed Matter - Materials Science

Access URL: http://arxiv.org/abs/2002.07704

Insight into the charge density wave gap from contrast inversion in topographic STM images

Authors: Spera, Marcello, Scarfato, Alessandro, Pásztor, Árpad, Giannini, Enrico, Bowler, David R., Renner, Christoph

Source: Physical Review Letters 125, 267603 (2020)

Subject Terms: Condensed Matter - Mesoscale and Nanoscale Physics, Condensed Matter - Materials Science

Access URL: http://arxiv.org/abs/1912.02328

Highly accurate local basis sets for large-scale DFT calculations in CONQUEST

Authors: Bowler, David R., Baker, Jack S., Poulton, Jack T. L., Mujahed, Shereif Y., Lin, Jianbo, Yadav, Sushma, Raza, Zamaan, Miyazaki, Tsuyoshi

Subject Terms: Condensed Matter - Materials Science

Access URL: http://arxiv.org/abs/1908.02707

DFT study of undoped and As-doped Si nanowires approaching the bulk limit

Authors: Kumarasinghe, Chathurangi, Bowler, David R.

Source: J. Phys.: Condens. Matter 32 035304 (2020)

Subject Terms: Condensed Matter - Materials Science

Access URL: http://arxiv.org/abs/1907.05768

An Ab Initio Study of Aluminium self-compensation in Bulk Silicon

Authors: Poulton, Jack T. L., Bowler, David R.

Subject Terms: Condensed Matter - Materials Science

Access URL: http://arxiv.org/abs/1907.03636

Towards surface diffusion potential mapping on atomic length scale

Authors: Villarreal, Renan, Kirkham, Christopher J., Scarfato, Alessandro, Bowler, David R., Renner, Christoph

Source: Journal of Applied Physics 125, 184301 (2019)

Subject Terms: Condensed Matter - Mesoscale and Nanoscale Physics, Condensed Matter - Materials Science

Access URL: http://arxiv.org/abs/1812.02512

High-accuracy large-scale DFT calculations using localized orbitals in complex electronic systems: The case of graphene-metal interfaces

Authors: Romero-Muñiz, Carlos, Nakata, Ayako, Pou, Pablo, Bowler, David R., Miyazaki, Tsuyoshi, Pérez, Rubén

Subject Terms: Condensed Matter - Mesoscale and Nanoscale Physics, Condensed Matter - Materials Science

Access URL: http://arxiv.org/abs/1806.07610

Gate controlled quantum interference: direct observation of anti-resonances in single molecule charge transport

Authors: Li, Yueqi, Buerkle, Marius, Li, Guangfeng, Rostamian, Ali, Wang, Hui, Wang, Zixiao, Bowler, David R., Miyazaki, Tsuyoshi, Asai, Yoshihiro, Zhou, Gang, Tao, Nongjian

Subject Terms: Condensed Matter - Mesoscale and Nanoscale Physics

Access URL: http://arxiv.org/abs/1806.00124

Structural properties of Silicon-Germanium and Germanium-Silicon Core-Shell Nanowires

Authors: O'Rourke, Conn, Mujahed, Shereif Y., Kumarasinghe, Chathurangi, Miyazaki, Tsuyoshi, Bowler, David R.

Subject Terms: Condensed Matter - Materials Science

Access URL: http://arxiv.org/abs/1805.05694

Influence of crystal structure on charge carrier effective masses in BiFeO$_3$

Authors: Shenton, J. Kane, Bowler, David R., Cheah, Wei Li

Source: Phys. Rev. B 100, 085120 (2019)

Subject Terms: Condensed Matter - Materials Science

Access URL: http://arxiv.org/abs/1804.02898

Atomic layer doping of Mn magnetic impurities from surface chains at a Ge/Si hetero-interface

Authors: Murata, Koichi, Kirkham, Christopher, Tsubomatsu, Satoshi, Kanazawa, Takashi, Nitta, Kiyofumi, Terada, Yasuko, Uruga, Tomoya, Nittoh, Koh-ichi, Bowler, David R., Miki, Kazushi

Subject Terms: Condensed Matter - Materials Science

Access URL: http://arxiv.org/abs/1711.10191

Reaction paths of alane dissociation on the Si(001) surface

Authors: Smith, Richard, Bowler, David R.

Subject Terms: Condensed Matter - Materials Science

Access URL: http://arxiv.org/abs/1711.08401