2017年度
ナノ機能予測分野
計算機ナノマテリアルデザイン
コロキューム
 日時： 前期 毎週木曜日 13:30 〜/後期 毎週木曜日 14:00 〜
 場所： 大阪大学 産業科学研究所 第二研究棟 609号室
 目的

研究室のメンバーの研究発表の場であると同時に、 外部の方にも積極的に依頼して講演していただき、 産研における物性関係の研究の活性化を図るというものです。
内容は、理論ばかりでなく実験に関わるものも含みます。
発表者が内部、外部の人であるなしに関わらず、 全てオープンにした形で行いたいと思いますので、 皆様の御来聴をお待ちしております。
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2017年度 前期
2017年度 後期
Title : Prediction of hydrogenated αtetragonl boron by firstprinciples calculation
Speaker : Naoki Uemura
Abstract:
I would like to talk about recent works of my studies. My research subjects on a doctoral program are to study boron crystal theoretically, especially αtetragonl (αT) boron phase, which is supposedly one of pure boron crystals. We already indicated that αT boron has a nonstoichiometric composition(B52.1~52.2) at finite temperature but it is stoichiometric at ground state, B52, and a geometrical frustration is caused by conflictions between crystal symmetries, partial occupancies sites of boron atom, and a covalency of boron on αT boron at T=0[1]. Recently, a new boron allotrope with orthorhombic symmetry(B51.5~52) have been synthesized at high pressures by pyrolysis of decaborane, B10H14[2]. A structure of this phase is almost similar to that of αT phase. The difference between two phases is only a slight lattice distortion. Before getting this pure orthorhombic phase, parent crystals have a tetragonal symmetry and are released some amount of hydrogen twice on an annealing experiment with gradually increasing temperature. The symmetry of samples changed from tetragonal to orthorhombic due to the twice dehydrogenation process. However on the experience, there are no information of the number of hydrogen, sites of hydrogen, and the reason why the dehydrogenations are happened twice. Our simulations make it clear that the most stable site for hydrogen is 8jsite, the number of hydrogen atom per unit cell is 7(8jsite:5, 4gsite:2) if the number of boron is 51, this hydrogenated boron phases have two stoichiometric compositions, which consist of B and H, and the two emitting hydrogen are caused by the stabilities of hydrogen sites.
[1]N. Uemura, K. Shirai, H. Eckert, and J. Kunstmann, PRB 93, 104101 (2016)
[2]E. A. Ekimov, Yu. B. Lebed’, N. Uemura, K, Shirai, T. B. Shatalova, V. P. Sirotinkin, J. Mater. Res., 31 2773 (2016).
Title : My selfintroduction
Speaker : Takafumi Hayashi
Abstract:
I will talk about my profile, hometown, and hobby.
Title : My SelfIntroduction
Speaker : Tatsuya Takahashi
Abstract:
I would like to talk about myself: my profile, hometown and hobby.
Title : Firstprinciples calculations on mechanical properties using HiLAPW
Speaker : Masayuki Fukuichi
Abstract:
In this talk, we would like to discuss, using HiLAPW, the origin of mechanical properties from the viewpoint of elastic properties. Metal carbides attract attention as superhard materials. However, much is not known yet about a relation in the materials between mechanical properties and the electron theory of solids. We will, therefore, consider the case of infinitesimal deformation, comparing mechanical properties with a theoretical model. The aim of our discussion is to understand the origin of mechanical properties.
Title : Optical Activity in Xray region and Firstprinciple Calculation
Speaker : Hiroshi Katsumoto
Abstract:
Nowadays, investigating physical properties of magnetic/nonmagnetic materials is widely spread by using xray; XAS, XMCD and XNCD. I would like to focus on XNCD in theoretical way. It stands for Xray Natural Circular Dichroism. In Xray range, The phenomena requires pretty mixing and nonmagnetic. NCD come up from a cross term of electric dipole(E1) and electric quadrupole(E2) transition. The origin of XNCD is different from origin of it in optical range which is E1 and magnetic dipole transition(M1). This research gives analytic expression of angular dependence of XNCD and numerical results. It supply deep insight to E1.E2 cross term. Moreover, it is fundamental study of Nonreciprocal Optical Activity in Xray range, because E1.E2 cross term give rise to it in magnetic materials.
Title : FirstPrinciples Study on Li2MnTiO4 Based and their Related Cathode Compounds for LiIon Batteries
Speaker : Motoyuki Hamaguchi
Abstract:
Liion batteries have attracted much interest because of their high energy densities, voltage, and capacities compared to conventional secondary batteries such as leadacid batteries, and there are many applications such as electric power sources in portable electric devices and stationary energy storage systems of natural power stations. Cationdisordered rocksalt type LixMTiO4 (M=V, Mn, Fe, Co, and Ni) have received much attention because of highvoltage, highcapacity cathode compounds originated from twoelectron reaction. However, measured capacities are less than those of twoelectron reaction, and the reaction mechanism is not yet clarified. In this presentation, I will report electronic structure analyses and discuss about the guideline for the improvement of battery characteristics.
Title : Calculating the exchange interactions and DzyaloshinskiiMoriya interaction in MnSi helical spin
Speaker : Vu Thi Ngoc Huyen
Abstract:
Recently, chirallattice magnets have been extensively studied for their nontrivial spin textures. Among them, skyrmion found in the B20type helicalmagnets with the chiral space group of P213 have been of current interest also for their intriguing topological transport properties. As a consequence of B20 distortion phase, several interesting features can be observed in the band dispersions. The important origin of the transforms form helical spin MnSi structure to skyrmion state in a magnetic field is the antisymmetric spin exchange interaction, termed the Dzyaloshinskii Moriya interaction (DMI). In order to find out the magnetic structure and other characteristic in the helical spin states, the firstprinciples calculations were constructed for the helical spin structures to obtain their exchange interactions and also their DMIs.
Title : Perpendicular magnetocrystalline anisotropy in 3d transitionmetal thin films.
Speaker : Nguyen Thi Phuong Thao
Abstract:
The search of magnetic thin films with perpendicular magnetocrystalline anisotropy (PMA) for magnetic tunnel junctions has raised interest in transitionmetal systems where the spinorbit coupling (SOC) could play a key role. In order to search for promising PMA materials, the microscopic mechanisms of magnetocrystalline anisotropy in Cobased 3d transitionsmetal (Mn, Fe, Co, Ni) thin films are systematically investigated by firstprinciples calculations. The results predict that large PMA can be achieved by tuning the atomiclayer alignments in CoNi films. Furthermore, we discuss the mechanism of the PMA in CoNi films with SOC taken into account.
Title : Materials exploration of multifunctional Heusler alloys
Speaker : Fumiaki Kuroda
Abstract:
Heusler alloys have attracted much attention for many years because of highly desired properties for spintronic, thermoelectric, and shapememory device applications. Some of Heusler alloys are topological materials. Recently, spingapless semiconductors or semimetals (SGS) with Heusler structures have been proposed [1,2] and realized [3]. The electronic structure of Heusler based SGS is quite peculiar in the sense that semiconducting or semimetallic electronic nature takes place in one spin channel while the other spin bands are gapped.
To begin with, I talk a summary of multifunctionality in Heusler alloys. Then, I report that we found SGS materials in equiatomic quaternary Heusler alloys by using firstprinciples calculations. The electronic structure, structural stability and magnetic properties of newly found Heusler based SGS as well as previously proposed and realized systems are discussed.
Finally, I show my ideas for future works.
[1] X. L. Wang, Phys. Rev. Lett. 100, 156404 (2008).
[2] K. Ozdogan, et al., J. Appl. Phys. 113, 193903 (2013).
[3] S. Ouardi, et al., Phys. Rev. Lett. 110, 100401 (2013).
Title : Xray magnetic circular dichroism for rareearth compound
Speaker : Tran Ba Hung
Abstract:
Xray magnetic circular dichroism (Xmcd) is a difference spectrum of two Xray absorption spectra (Xas) taken in a magnetic field, one taken with left circularly polarized light, and one with right circularly polarized light. By closely analyzing the difference in the Xmcd spectrum, information can be obtained on the magnetic properties of the atom, such as spin and orbiter magnetic moment. In my calculation, i use HiLAPW program package for calculation and i have included SpinOrbit coupling, plusU in second variation. I start calculated band structure and Xmcd of rareearth nitride( GdN, EuN and DyN) to compare with previous paper[1]. Recently, experiment show that GaN dope Gd with low concentration (diluted magnetic semiconductor) have colossal magnetic moment[2]. So i have calculated GaNR( Gd, Dy) with high and low concentration to compare with experiment results. And in future work, i will calculate BaR2NiO5, perovskite RTiO5 and Bi2Se3R( R: Gd, Eu and Dy).
[1]:PHYSICAL REVIEW B 75, 045114 2007
[2]:PRL 94, 037205 (2005)
Title : The structural stability and magnetism of Heusler alloys Mn2YZ
Speaker : Masahito Kumakura
Abstract:
Heusler alloys (X2YZ , X and Y are transition elements , Z is typical elements .) have a variety of properties including halfmetal, spingapless semiconductor, and so on , and Heusler alloys are expected for application in many fields.In this talk, we report about our calculations of Mn2YZ( Mn2YZ, Y is transition elements , Z is Al, Ga, and In) alloys by using HiLAPW. We talk about structural stability and magnetic properties of these alloys.
Title : Firstprinciples calculation of Bismuth thin films
Speaker : Takao Kosaka
Abstract:
Bismuth has attracted particular attention because of its unique electric properties. Bismuth posses spinsplit Rashba surface states, resulting from the strong spinorbit coupling with the broken spaceinversion symmetry [1]. And in bismuth thin films, the onedimensional topological edge state, that is, quantum spin hall states, appears [2]. These physical properties have attracted increasing study interest, in that application in spintronics. So, it is required that to elucidate the detailed electric structure of bismuth. Recently, it has been observed by angleresolved photoelectron spectroscopy that the surface band of bismuth thin films changes with temperature. In this research, using a firstprinciples calculation, I examined for changes in energy change and surface state band by the surface atomic displacements to illustrate the temperature dependence of the surface band.
[1] S. Murakami, Phys. Rev. Lett. 97, 236805 (2006).
[2] Yu. M. Koroteev et al., Phys. Rev. Lett. 93, 046403 (2001).
Title : Introduction of investigations on phonon mode and spin states of LaCoO3
Speaker : Kei Izumi
Abstract:
LaCoO3 is one of the typical perovskite Co oxides, and well investigated because of its various physical properties. And it is known that spin state of LaCoO3 is changed by the external fields, these phenomena are called ‘spincrossover’. We focus on the relations between structure symmetry and spin states of LaCoO3. On the other hand, when crystal structure is distorted, we can consider various types of distortion. Crystals are distorted according to irreducible representations in the point group of crystals. In this presentation, I would like talk some explanation about phonon mode and group theory, and give introduction about investigations on spin states of LaCoO3.
Title : Statistical modeling on structural stability of fullHeusler alloys
Speaker : Shinichi Kanehira
Abstract:
There are more 10000 patterns of full Heusler alloys X2YZ (X and Y: transition metals, Z: sp elements). The structures of fullHeusler alloys exist L21 type and Xa type. Full Heusler alloys have interesting properties, for example halfmetal and shape memory alloys. However, these properties depend on structure. Therefore, the discussion of the structural stability of the full Heusler alloy is important. In this study, the structural stability of full Heusler alloys was discussed by using statistical modeling. We discuss about the result of statistical modeling.
Title : Study of electronic structure and magnetism of Cobased Heusler alloys by firstprinciples calculations
Speaker : Yosuke Kanda
Abstract:
Cobased full Heusler alloys (Co 2 YZ, Y: transition element, Z: sp element) have attracted much attention as spintronics materials for a long time because of interesting physical properties. For example, the very large tunnel magnetoresistance effect is expected and researched in magnetic tunnel junction devices using the Cobased full Heusler alloys [1, 2] because Cobased full Heusler alloys have high spin polarizations and high Curie temperatures. However, no systematic studies on Cobased full Heusler alloys are done. Therefore, in order to contribute to the search of new spintronics materials, we investigated the electronic structures and magnetism of various Cobased full Heusler alloys by using firstprinciples calculations. In this talk, we show and discuss the results.
[1] H. Liu et al., Appl. Phys. Lett. 101, 132418 (2012)
[2] T. Scheike et al., Appl. Phys. Express. 9, 053004 (2016)
Title : Firstprinciples calculation of perpendicular magnetic anisotropy of tetragonal MMn3N (M= V, Cr, Fe, Co, Ni, Cu)
Speaker : Masaki Tahara
Abstract:
Materials with perpendicular magnetic anisotropy (PMA) have gathered considerable attention because of highperformance magnetic recording devices and spintronics devices. While CoPtbased alloy thin films are widely used as perpendicular magnetic recording media, development of noble metalfree PMA materials is strongly desired from the viewpoint of element strategy. In this study, we focused on antiperovskitetype manganese nitrides Mn4N, which are reported for PMA [13]. We performed firstprinciples calculation by using the allelectron FLAPW method. Firstly, we optimized MMn3N (M= V, Cr, Fe, Co, Ni, Cu) and calculated Magnetocrystalline anisotropy (MCA) energy. Then, we investigated electronic structure and magnetic property. From the results of calculation, Fe atoms in FeMn3N were clarified to contribute to perpendicular MCA.
[1]Y. Yasutomi, K. Ito, T. Suemasu., J. Appl. Phys. 115, 17A935 (2014).
[2]K. Kabara and M. Tsunoda, J. Appl. Phys. 117, 17B512 (2015).
[3]K. Ito et al., AIP Advances 6, 056201 (2016)
Title : Measurement of temperature dependence on the lattice constant of αYbAlB4 by hard xray
Speaker : Takuro Hiraiwa
Abstract:
βYbAlB4 is a superconducting material (Tc = 80 mK) of the heavy electron system first discovered in the Yb sys
em and has nonfermi liquid behavior.[1] αYbAlB4 is a polymorph of βYbAlB4 having the same structure locally. the previous study, the temperature dependence on the lattice constant of αYbAl(1x)Mn(x)B4 (x = 0.34) was invest\
igated, and large anisotropy was found in the a,baxis and the caxis.[2]This anisotropy is expected to be due to th
e anisotropy of 4f electrons of Yb. In this study, I attempted to obtain information on the electronic state of Yb i
n αYbAlB4 by investigating the temperature dependence on αYbAlB4 and αLuAlB4 lattice constants by hard xray.
[1]S.Nakatsuji et al. Nature Physics 4, 603  607 (2008)
[2]後藤駿斗 2016年 卒業論文
Title : Selfintroduction and Analysis of tunneling probability by using wave packet
Speaker : Keiya Hiraoka
Abstract:
In this presentation, I would like to introduce myself briefly and talk about my previous research in Wakayama University. My previous research is about Analysis of tunneling probability by using wave packet. Tunneling effect is an important phenomenon because it is used for tunnel diode and STM and so on. So, it is desirable to know the exact tunneling probability. Conventional way for calculating tunneling probability is using plane wave. However, plane wave doesn’t express a real particle exactly. So, we should use a wave packet which expresses it exactly. In this research, I constructed wave packet by superposing plane wave and calculated exact tunneling probability by simulating its time development. In this way, I got different tunneling probability in comparison to conventional method.
Title : Self introduction and my graduate study
Speaker : Shogo Yamashita
Abstract:
Recently, a two dimensional material (nanosheet) which have specific properties such as graphene have attracted attention of many researchers. I calculated electronic structure of two nanosheets (Graphene and MnO2) using tight binding approximation in order to revel the origin of those properties. In this talk, I show the results of calculation.
Title : Calculation of Temperature Dependent Electrical Resistivity
Speaker : Kou(Yoshida lab.)
Abstract:
The KKRCPA method is a powerful tool for calculating the singleparticle properties of disordered alloys. This technique is extended to transport properties. [1,2] Although this formalism is based on the one electron Kubo formula, its calculation is not take account electronphonon scattering and electronmagnon scattering effect in finite temperature. The main objective of this study is to develop a practical first principles method that can calculate the conductivity of metallic crystal in finite temperature including electronphonon and electronmagnon scattering. Our approach is in accordance with: 1) the KKR method with linear response theory, 2) the local phonon and local magnon approach, and 3) the alloy analogy model.
References:
[1] H. Ebert, S. Mankovsky, et al., Phys. Rev. B 91, 165132 (2015).
[2] W. H. Butler, Phys. Rev. B 31, 3260 (1985)
Title : Regression Analysis of SlaterPauling curve
Speaker : Hitoshi Fujii
Abstract:
In the field of material science, “informatics” is a new and powerful tool not only to accelerate finding new materials with target properties but also to understand the origin of the properties. We have applied this informatics technique to the magnetic moment of Febased 3d transition metal alloys, i.e., the SlaterPauling (SP) curve, by using the AkaiKKR code which is based on the KorringaKohnRostoker coherent potential approximation (KKRCPA) method within the local density approximation. Our calculations successfully reproduced the experimental SP curve. We also performed a regression analysis of the SP curve with the linearly independent descriptor generation (LIDG) method and show that the LIDG allows us to extract a very good regression model, i.e., accurate, simple, physically reasonable model from the calculated data.
Title : Development of Crystal Structure Prediction Method for Magnet Materials
Speaker : Tomoki Yamashita
Abstract:
Random search algorithm in combination with structure optimization technique using firstprinciples calculations was developed for crystal structure prediction. Furthermore, Bayesian optimization method was added to accelerate crystal searches. We started with simple systems to test the random search algorithm. Crystal structure prediction simulations were carried out for Y2Co17. Our predicted structures were in complete agreement with structures in experiments. We further tried a Bayesian optimization method to search the of Y2Co17 efficiently. The structure prediction was succeeded with fewer trials. We could show the high efficiency of the Bayesian optimization.
Title : Simulation Methods for Spintronics Devices
Speaker : Akira Masago
Abstract:
I would like to discuss simulation methods for measurement and operation of spintronics materials, devices, and systems by combination of methods that my current coworkers and I have developed so far. For the aim, in the beginning, I introduce my recent works: "the tightbinding simulation for scanning probe microscopy" and "magnetization of Eudoped GaN". In the former topic, I would like to talk about the simulation method for systems including not only a sample but also a probe, and then talk about fabrication method and magnetic properties of nanoscale samples. After these, I consider how these simulation methods will be applied to spintronics systems.
References:
[1] "Computational nanomaterials design of selforganized nanostructures by spinodal nanodecomposition in Eudoped GaN", A. Masago, T. Fukushima, K. Sato, and H. KatayamaYoshida, Jpn. J. Appl. Phys. Rapid Commun. 55 (2016) 070302.
[2] "Noncontact Atomic Force Microscopy Lineprofiling of Irregular Dimers on the Monohydride Si(001) Surface: Tightbinding Simulation", A. Masago, eJ. Surf. Sci. Nanotech. 11 (2013) 80.
[3] "Simulation method of Kelvin probe force microscopy at nanometer range and its application", A. Masago, M. Tsukada, and M. Shimizu, Phys. Rev. B 82 (2010) 195433.
Title : Discharge reaction mechanism in Tin sulfide anode for Naion battery
Speaker : Hiroki Kotaka
Abstract:
Liion batteries have been widely used as power sources in portable electronics devices because of its high energy densities and high voltages. However typical Liion batteries are relatively expensive, because electrode materials contain raremetals such as Li and Co. To solve the cost problem, Naion batteries have been expected as a nextgeneration rechargeable battery. We focus tin sulfide (SnS) as the cathode of Naion battery. In this study, we focus attention on tin sulfide (SnS) as a candidate anode material for Naion batteries.
We perform the structural search and appear the discharge process in NaSnS halfcell using firstprinciples calculation. We calculate the electrochemical properties and compare our calculation results with experiments. We also show calculation results of xray absorption spectra, and discuss the experimentally reported spectral changes.
Title : Magnetoelectric quadrupole order in Ba(TiO)Cu4(PO4)4 with square cupolas
Speaker : Kunihiko Yamauchi
Abstract:
I will introduce my recent research activity on multiferroic oxides as collaborating with Dr. Toyoda and Prof. Kimura’s group. It has been theoretically proposed that spinvortex and magnetic multipole may exhibit magnetoelectric (ME) effect. However, such ME effect has been experimentally found only with toroidal moment while monopole or quadrupole orders have not been focused so far. In a recent work by Kimura et al. [1], it was newly found that a squarecupola Cu cluster is responsible for the magnetic quadrupole moment, which indeed activates ME effect. In this talk, I will discuss the magnetism, mechanism of the ME effect, and the symmetry analysis by using Landau theory.
[1] K. Kimura, P. Babkevich, M. Sera, M. Toyoda, K. Yamauchi, G.S. Tucker, J. Martius, T. Fennell, P. Manuel, D.D. Khalyavin, R.D. Johnson, T. Nakano, Y. Nozue, H.M. Ronnnow, and T. Kimura, Nature Communications vol 7 13039/17 (2016).
Title : Thermoelectric chalcogenide thermoelectric mineral
Speaker : Hiroki FUNASHIMA
Abstract:
In this colloquia, I will introduce the thermoelectrics and recent my work in which I collaborate with Prof. Tou’s group(Kobe Univ).
Recently, ``Thermoelectric sulphide( or chalcogenide mineral)’’ , e.g, ``tetrahedrite:Cu12Sb4S13’’, ``collusite:Cu26A2E6S32’’ has
attracted the attention in thermoelectrics. In this talk, I’ll introduce the concept these material and recent my activity.
If I could find an time, I will also introduce my recent work in JPhysics project, about f2 QuadrupoleKondo System
collaborating with Prof. Kuramoto(KEK)
ref) K. Suekuni et al, J. Appl. Phys. 113, 043712 (2013)
Title : Phonon Calculations on HiLAPW
Speaker : Tamio Oguchi
Abstract:
Phonons play a major role in many of the physical phenomena and properties, of which the study is an important chapter in condensed matter physics. With the progress in firstprinciples total energy and atomic force calculation methods within the framework of density functional theory, phonon band structure and related properties can be easily and precisely computed together with the electronic band structure. Recently, phonon calculation techniques using a supercell approximation have been implemented in our HiLAPW code and tested for several kinds of condensed matter systems. In this Colloquium, I shall introduce the fundamentals of phonon calculation methods and demonstrate their accuracy and validity for your future usage. This work was done in collaboration with T. Shishidou (U of Wisconsin, Milwaukee).
Title : Excitons observed in photoluminescence spectra
Speaker : Koun SHIRAI
Abstract:
For years, we have been studying the behavior of Cu4 complex in silicon. This complex is supposed to be the cause of the sharp and intense emission at 1014 cm1 in photoluminescence spectra of Cudoped Si. This emission line has been identified as the zerophonon (ZP) line of a bound exciton of Cu complex. I will give a general account for the exciton appearing in optical spectra. What is exciton all about? That is a bound exciton? Why so narrow? Why so intense? What is the meaning of zero phonon? I will describe how to interpret experimental spectra and how to identify the above attributions.
Title : Ferromagnetic instability in 2D electride Y2C
Speaker : Noriaki Hamada
Abstract:
I talk about the feature of the electronic states in the twodimensional electrides. Among them, Y2C has a unique electronic band structure, in which two interlayerelectron bands crosses the Fermi enregy and causes the ferromagnetic instability. The origin of the instability is explained by three key words, twodimesional, semimetallic and interlayer bands.
ref.)
[1] T. Inoshita, N. Hamada, and H. Hosono, Phys. Rev. B 92, 201109 (2015).
[2] K. Horiba, R. Yukawa, T. Mitsuhashi, M. Kitamura, T. Inoshita, N. Hamada, S. Otani, N. Ohashi, S. Maki, J. Yamaura, H. Hosono, Y. Murakami, and H. Kumigashira,Phys. Rev. B 96, 045101 (2017).
Title : Calculations of anisotropic exchange interaction and atomic force by KorringaKohnRostoker Green's function method
Speaker : Tetsuya Fukushima
Abstract:
We give a brief summary of the KorringaKohnRostoker (KKR) Green's function method, in which the one electron Green's function for the KohnSham equation is directly calculated. The KKR Green's function method can access various physical quantities, using the oneelectron Green's functin. In particular, we focus on the exchange tensor (magnetic exchange interaction and DzyaloshinskiMoriya interaction) and atomic force in this seminar.
Title : Cu4 reactions with H impurities in Si
Speaker : Takayoshi Fujimura
Abstract:
The copper complex defect in Si emitting light of photoluminescence in 1014meV exists. This defect generally called Cu_PL. This is so stable at room temperature that Cu_PL is expected as luminous element. The structure of Cu_PL is four copper complex which consists of one substitutional site and of three interstitial site copper atom in Si. Yarykin[1] report the experiment which this defect is hydrogenated at 380K by reverse bias annealing, then DLTS measurement was performed. The reaction mechanism when this defect is hydrogenized, doesn't become clear. I talk about copprehydrogen complex in Si.
[1] Nikolai Yarykin and Jorg Weber, Appl. Phys. Lett. 105, 012109 (2014)