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Related papers: DFT+U simulation of the Ti${}_4$O${}_7$-TiO${}_2$ …

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Electrical characteristics of a Co/TiO_x/Co resistive memory device, fabricated by two different methods are reported. In addition to crystalline TiO_2 layers fabricated via conventional atomic layer deposition (ALD), an alternative method…

Although MoS2 field-effect transistors (FETs) with high-k dielectrics are promising for electron device applications, the underlying physical origin of interface degradation remains largely unexplored. Here, we present a systematic analysis…

Materials Science · Physics 2018-02-01 Nan Fang , Kosuke Nagashio

The two-dimensional electron gas at the LaTiO3/SrTiO3 or LaAlO3/SrTiO3 oxide interfaces becomes superconducting when the carrier density is tuned by gating. The measured resistance and superfluid density reveal an inhomogeneous…

Transition metal dichalcogenide materials $MX_2 (M=Mo,W;X=S,Se)$ are being thoroughly studied due to their novel two-dimensional structure, that is associated with exceptional optical and transport properties. From a computational point of…

Materials Science · Physics 2020-02-12 James Sifuna , Pablo García-Fernández , George S. Manyali , George Amolo , Javier Junquera

By means of relativistic density functional theory (DFT) calculations we study electron band structure of the topological insulator (TI) Bi$_2$Se$_3$ thin films deposited on the ferromagnetic insulator (FMI) EuS substrate. In the…

Materials Science · Physics 2015-12-09 S. V. Eremeev , V. N. Men'shov , V. V. Tugushev , E. V. Chulkov

The atomic structure and composition of non-interfacial ITO and ITO-Si interfaces were studied with Transmission Electron Microscopy (TEM) and X-ray Photoelectron Spectroscopy (XPS). The films were deposited by DC magnetron sputtering on…

Materials Science · Physics 2012-10-02 Annett Thøgersen , Margrethe Rein , Edouard Monakhov , Jeyanthinath Mayandi , Spyros Diplas

We investigate the effect of SiC stacking on the 4H-SiC/SiO$_2$ interface, both in the presence and absence of O defects, which appear during thermal oxidation, via first principles calculations. It is known that 4H-SiC(0001) has two…

Materials Science · Physics 2015-08-10 Christopher James Kirkham , Tomoya Ono

Aluminum oxide (Al2O3) has been grown by atomic layer deposition on n-type 4H-SiC with and without a thin silicon dioxide (SiO2) intermediate layer. By means of Capacitance Voltage and Thermal Dielectric Relaxation Current measurements, the…

Materials Science · Physics 2007-05-23 Marc Avice , Ulrike Grossner , Ioana Pintilie , Bengt G. Svensson , Ola Nilsen , Helmer Fjellvag

We investigate the electronic properties of the LaAlO3/SrTiO3 interface using density functional theory. In contrast to previous studies, which relied on (semi-)local functionals and the GGA+U method, we here use a recently developed hybrid…

Strongly Correlated Electrons · Physics 2013-07-18 F. Cossu , U. Schwingenschlögl , V. Eyert

SrTiO$_3$ is a superconducting semiconductor with a pairing mechanism that is not well understood. SrTiO$_3$ undergoes a ferroelastic transition at $T=$ 105 K, leading to the formation of domains with boundaries that can couple to…

Superconductivity · Physics 2020-02-28 David Pekker , C. Stephen Hellberg , Jeremy Levy

We present calculations of the charge density profile, subband occupancy and ellipsometry spectra of the electron gas at the LaAlO3/SrTiO3 interface. The calculations employ self-consistent Hartree and random phase approximations, a tight…

Strongly Correlated Electrons · Physics 2015-06-15 Se Young Park , Andrew J. Millis

The great potential of memristive devices for real-world applications still relies on overcoming key technical challenges, including the need for a larger number of stable resistance states, faster switching speeds, lower SET/RESET…

We propose a systematic approach to obtain various forms of insulating titanium oxynitrides Ti$_{n}$N$_{2}$O$_{2n-3}$ and we conduct a detailed study on its $n=2$ case, Ti$_{2}$N$_{2}$O. We study the energetics and the electronic structures…

Materials Science · Physics 2019-03-06 Yuta Aoki , Sinisa Coh , Steven G. Louie , Marvin L. Cohen , Susumu Saito

Using advanced first-principles calculations we predict that the non-polar SrTiO$_3$/SrZrO$_3$ (001) interface, designed as either thin SrZrO$_3$ film deposited on SrTiO$_3$ or short-period (SrTiO$_3$)$_m$/(SrZrO$_3$)$_n$ superlattice, host…

Mesoscale and Nanoscale Physics · Physics 2013-09-20 P. Delugas , A. Filippetti , A. Gadaleta , I. Pallecchi D. Marré , V. Fiorentini

Using density functional theory (DFT) based first principles calculations, we show that the preferred interfacial plane orientation relationship is determined by the strength of bonding at the interface. The thermodynamic stability, and the…

Materials Science · Physics 2016-06-29 S. K. Yadav , R. Ramprasad , J. Wang , A. Misra , X. -Y. Liu

Heterostructures of topological insulator Bi$_2$Se$_3$ on transition metal dichalcogenides (TMDCs) offer a new materials platform for studying novel quantum states by exploiting the interplay among topological orders, charge orders and…

Materials Science · Physics 2023-12-11 Xuance Jiang , Turgut Yilmaz , Elio Vescovo , Deyu Lu

The electronic properties of TiO$_2$ nanostructure are explored using density functional theory. The adsorption properties of acetone on TiO$_2$ nanostructure are studied in terms of adsorption energy, average energy gap variation and…

Mesoscale and Nanoscale Physics · Physics 2017-12-15 V. Nagarajan , S. Sriram , R. Chandiramouli

We determined the interface state density ($D_{\rm it}$) distributions in the vicinity of the conduction band edge in silicon carbide (SiC) metal-oxide-semiconductor (MOS) structures by reproducing the experimental current-voltage…

Materials Science · Physics 2020-09-07 Koji Ito , Takuma Kobayashi , Tsunenobu Kimoto

Understanding the interfacial electrical properties between metallic electrodes and low dimensional semiconductors is essential for both fundamental science and practical applications. Here we report the observation of thickness reduction…

Mesoscale and Nanoscale Physics · Physics 2015-02-17 Song-Lin Li , K. Komatsu , Shu Nakaharai , Yen-Fu Lin , M. Yamamoto , X. F. Duan , K. Tsukagoshi

We report on first principles calculations of the electronic structure of La$_{0.7}$Sr$_{0.3}$MnO$_{3}$/SrTiO$_{3}$ junction with two possible types of interface terminations. We find that the La$_{0.7}$Sr$_{0.3}$O/TiO$_{2}$ interface…

Materials Science · Physics 2009-11-11 H. Zenia , G. A. Gehring , W. M. Temmerman
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